CID 154824091

Chebi:156553

Structural Information

Molecular Formula
C29H55N2O8PS
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)O)O
InChI
InChI=1S/C29H55N2O8PS/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26(33)41-23-22-30-25(32)20-21-31-28(35)27(34)29(2,3)24-39-40(36,37)38/h11-12,27,34H,4-10,13-24H2,1-3H3,(H,30,32)(H,31,35)(H2,36,37,38)/b12-11-/t27-/m0/s1
InChIKey
AINKKKUPSQZPIP-VMAVNYORSA-N
Compound name
S-[2-[3-[[(2R)-2-hydroxy-3,3-dimethyl-4-phosphonooxybutanoyl]amino]propanoylamino]ethyl] (Z)-octadec-9-enethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

622.3417 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 623.34898 247.5
[M+Na]+ 645.33092 249.8
[M-H]- 621.33442 245.2
[M+NH4]+ 640.37552 249.7
[M+K]+ 661.30486 249.2
[M+H-H2O]+ 605.33896 234.1
[M+HCOO]- 667.33990 244.8
[M+CH3COO]- 681.35555 261.3
[M+Na-2H]- 643.31637 229.0
[M]+ 622.34115 242.4
[M]- 622.34225 242.4
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.