CID 53481400

Undecaprenyl n-acetyl-glucosaminyl-n-acetyl-mannosaminuronate-4-acetamido-4,6-dideoxy-d-galactose pyrophosphate

Structural Information

Molecular Formula
C79H129N3O22P2
SMILES
C[C@@H]1C([C@@H]([C@H]([C@H](O1)O[C@H]2[C@@H]([C@@H]([C@@H](O[C@@H]2C(=O)O)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)NC(=O)C)OP(=O)(O)OP(=O)(O)OC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)CO)NC(=O)C)O)O)O)NC(=O)C
InChI
InChI=1S/C79H129N3O22P2/c1-50(2)27-17-28-51(3)29-18-30-52(4)31-19-32-53(5)33-20-34-54(6)35-21-36-55(7)37-22-38-56(8)39-23-40-57(9)41-24-42-58(10)43-25-44-59(11)45-26-46-60(12)47-48-97-105(93,94)104-106(95,96)103-78-68(82-64(16)86)70(88)73(65(49-83)99-78)100-77-67(81-63(15)85)71(89)74(75(102-77)76(91)92)101-79-72(90)69(87)66(61(13)98-79)80-62(14)84/h27,29,31,33,35,37,39,41,43,45,47,61,65-75,77-79,83,87-90H,17-26,28,30,32,34,36,38,40,42,44,46,48-49H2,1-16H3,(H,80,84)(H,81,85)(H,82,86)(H,91,92)(H,93,94)(H,95,96)/b51-29+,52-31+,53-33+,54-35+,55-37+,56-39+,57-41+,58-43+,59-45+,60-47+/t61-,65-,66?,67+,68-,69+,70-,71-,72-,73-,74+,75+,77-,78-,79-/m1/s1
InChIKey
PSONHUYFSWYIME-JNYPHZTQSA-N
Compound name
(2S,3S,4R,5S,6R)-5-acetamido-3-[(2R,3R,4S,6R)-5-acetamido-3,4-dihydroxy-6-methyloxan-2-yl]oxy-6-[(2R,3S,4R,5R,6R)-5-acetamido-4-hydroxy-6-[hydroxy-[hydroxy-[(2E,6E,10E,14E,18E,22E,26E,30E,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]oxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

9
References

74
Patents

1533.8542 Da
Monoisotopic Mass

12.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1534.8615 389.7
[M+Na]+ 1556.8434 383.2
[M-H]- 1532.8469 401.0
[M+NH4]+ 1551.8880 390.2
[M+K]+ 1572.8174 374.4
[M+H-H2O]+ 1516.8515 373.1
[M+HCOO]- 1578.8524 388.5
[M+CH3COO]- 1592.8681 388.6
[M+Na-2H]- 1554.8289 430.0
[M]+ 1533.8537 398.1
[M]- 1533.8547 398.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.