CID 24892751

Chebi:12427

Structural Information

Molecular Formula
C41H72N2O17P2
SMILES
CC(CC/C=C(/C)\CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)CCOP(=O)(O)OP(=O)(O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)NC(=O)C)O)NC(=O)C
InChI
InChI=1S/C41H72N2O17P2/c1-25(2)13-9-14-26(3)15-10-16-27(4)17-11-18-28(5)19-12-20-29(6)21-22-55-61(51,52)60-62(53,54)59-41-35(43-31(8)47)38(50)39(33(24-45)57-41)58-40-34(42-30(7)46)37(49)36(48)32(23-44)56-40/h13,15,17,19,29,32-41,44-45,48-50H,9-12,14,16,18,20-24H2,1-8H3,(H,42,46)(H,43,47)(H,51,52)(H,53,54)/b26-15+,27-17+,28-19-/t29?,32-,33-,34-,35-,36-,37-,38-,39-,40+,41-/m1/s1
InChIKey
QBRZRKKUHJLMCY-HRUJLXCPSA-N
Compound name
[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] [hydroxy-[(6Z,10E,14E)-3,7,11,15,19-pentamethylicosa-6,10,14,18-tetraenoxy]phosphoryl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

926.4306 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 927.43788 283.9
[M+Na]+ 949.41982 282.4
[M-H]- 925.42332 287.0
[M+NH4]+ 944.46442 284.4
[M+K]+ 965.39376 275.7
[M+H-H2O]+ 909.42786 270.3
[M+HCOO]- 971.42880 285.3
[M+CH3COO]- 985.44445 319.4
[M+Na-2H]- 947.40527 312.6
[M]+ 926.43005 288.4
[M]- 926.43115 288.4
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

patents stripe