CID 122706075

Beta-d-glca-(1->3)-alpha-d-galnac-(1->6)-alpha-d-galnac-diphospho-ditrans,octacis-undecaprenol

Structural Information

Molecular Formula
C77H126N2O23P2
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@H]([C@H](O1)CO[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)NC(=O)C)O)O)NC(=O)C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C
InChI
InChI=1S/C77H126N2O23P2/c1-49(2)25-15-26-50(3)27-16-28-51(4)29-17-30-52(5)31-18-32-53(6)33-19-34-54(7)35-20-36-55(8)37-21-38-56(9)39-22-40-57(10)41-23-42-58(11)43-24-44-59(12)45-46-96-103(91,92)102-104(93,94)101-76-64(78-60(13)81)68(85)66(83)63(98-76)48-95-75-65(79-61(14)82)72(67(84)62(47-80)97-75)99-77-71(88)69(86)70(87)73(100-77)74(89)90/h25,27,29,31,33,35,37,39,41,43,45,62-73,75-77,80,83-88H,15-24,26,28,30,32,34,36,38,40,42,44,46-48H2,1-14H3,(H,78,81)(H,79,82)(H,89,90)(H,91,92)(H,93,94)/b50-27+,51-29+,52-31-,53-33-,54-35-,55-37-,56-39-,57-41-,58-43-,59-45-/t62-,63-,64-,65-,66+,67+,68-,69+,70+,71-,72-,73+,75+,76-,77-/m1/s1
InChIKey
JENBVMGOXAUBFJ-SMVSCTSASA-N
Compound name
(2S,3S,4S,5R,6R)-6-[(2S,3R,4R,5R,6R)-3-acetamido-2-[[(2R,3R,4R,5R,6R)-5-acetamido-3,4-dihydroxy-6-[hydroxy-[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]oxyphosphoryl]oxyoxan-2-yl]methoxy]-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

1508.8226 Da
Monoisotopic Mass

12.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1509.8299 382.2
[M+Na]+ 1531.8118 376.1
[M-H]- 1507.8153 392.9
[M+NH4]+ 1526.8564 382.6
[M+K]+ 1547.7858 367.6
[M+H-H2O]+ 1491.8199 366.5
[M+HCOO]- 1553.8208 381.2
[M+CH3COO]- 1567.8365 381.5
[M+Na-2H]- 1529.7973 420.5
[M]+ 1508.8221 388.0
[M]- 1508.8231 388.0
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.