CID 155920184

Chebi:172386

Structural Information

Molecular Formula
C29H51N2O8PS
SMILES
CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)O)O
InChI
InChI=1S/C29H51N2O8PS/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/h5-6,8-9,11-12,27,34H,4,7,10,13-24H2,1-3H3,(H,30,32)(H,31,35)(H2,36,37,38)/b6-5-,9-8-,12-11-/t27-/m0/s1
InChIKey
YFHJDTOWJZWIMM-ZFANHAOZSA-N
Compound name
S-[2-[3-[[(2R)-2-hydroxy-3,3-dimethyl-4-phosphonooxybutanoyl]amino]propanoylamino]ethyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

618.31036 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 619.31764 243.5
[M+Na]+ 641.29958 247.0
[M-H]- 617.30308 242.9
[M+NH4]+ 636.34418 246.5
[M+K]+ 657.27352 245.5
[M+H-H2O]+ 601.30762 230.2
[M+HCOO]- 663.30856 242.6
[M+CH3COO]- 677.32421 258.6
[M+Na-2H]- 639.28503 226.1
[M]+ 618.30981 238.1
[M]- 618.31091 238.1
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.