CID 155920188

Chebi:172388

Structural Information

Molecular Formula
C27H51N2O8PS
SMILES
CCCCCC/C=C\CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)O)O
InChI
InChI=1S/C27H51N2O8PS/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(31)39-21-20-28-23(30)18-19-29-26(33)25(32)27(2,3)22-37-38(34,35)36/h9-10,25,32H,4-8,11-22H2,1-3H3,(H,28,30)(H,29,33)(H2,34,35,36)/b10-9-/t25-/m0/s1
InChIKey
IKLUIZJWBLJHAQ-JRUKXMRZSA-N
Compound name
S-[2-[3-[[(2R)-2-hydroxy-3,3-dimethyl-4-phosphonooxybutanoyl]amino]propanoylamino]ethyl] (Z)-hexadec-9-enethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

594.31036 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 595.31764 240.7
[M+Na]+ 617.29958 243.3
[M-H]- 593.30308 239.1
[M+NH4]+ 612.34418 243.0
[M+K]+ 633.27352 241.9
[M+H-H2O]+ 577.30762 227.5
[M+HCOO]- 639.30856 238.8
[M+CH3COO]- 653.32421 255.7
[M+Na-2H]- 615.28503 223.1
[M]+ 594.30981 235.6
[M]- 594.31091 235.6
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.