CID 122706623

Galnac-p-gro-p-mannac-glcnac-pp-undecaprenol

Structural Information

Molecular Formula
C82H139N3O30P4
SMILES
CC(=CCC/C(=C/CC/C(=C/CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\COP(=O)(O)OP(=O)(O)O[C@@H]1[C@@H]([C@H](C([C@H](O1)CO)O[C@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)OP(=O)(O)OC[C@@H](COP(=O)(O)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)NC(=O)C)O)O)NC(=O)C)O)NC(=O)C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C
InChI
InChI=1S/C82H139N3O30P4/c1-53(2)26-16-27-54(3)28-17-29-55(4)30-18-31-56(5)32-19-33-57(6)34-20-35-58(7)36-21-37-59(8)38-22-39-60(9)40-23-41-61(10)42-24-43-62(11)44-25-45-63(12)46-47-105-118(101,102)115-119(103,104)114-82-73(85-66(15)91)76(95)78(69(49-87)110-82)111-80-72(84-65(14)90)77(96)79(70(50-88)109-80)112-116(97,98)106-51-67(92)52-107-117(99,100)113-81-71(83-64(13)89)75(94)74(93)68(48-86)108-81/h26,28,30,32,34,36,38,40,42,44,46,67-82,86-88,92-96H,16-25,27,29,31,33,35,37,39,41,43,45,47-52H2,1-15H3,(H,83,89)(H,84,90)(H,85,91)(H,97,98)(H,99,100)(H,101,102)(H,103,104)/b54-28+,55-30+,56-32-,57-34-,58-36-,59-38-,60-40-,61-42-,62-44-,63-46-/t67-,68+,69+,70+,71+,72-,73+,74-,75+,76+,77+,78?,79+,80-,81-,82+/m0/s1
InChIKey
YDTFDEOTTACHLA-ASDKYVOASA-N
Compound name
[(2R,3R,4R,6R)-3-acetamido-5-[(2S,3S,4R,5S,6R)-3-acetamido-5-[[(2S)-3-[[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] [hydroxy-[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaenoxy]phosphoryl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

1769.8394 Da
Monoisotopic Mass

8.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1770.8467 406.2
[M+Na]+ 1792.8286 399.1
[M-H]- 1768.8321 421.2
[M+NH4]+ 1787.8732 406.0
[M+K]+ 1808.8026 391.3
[M+H-H2O]+ 1752.8367 390.1
[M+HCOO]- 1814.8376 404.0
[M+CH3COO]- 1828.8533 403.5
[M+Na-2H]- 1790.8141 446.7
[M]+ 1769.8389 394.4
[M]- 1769.8399 394.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.