CID 155920186

Chebi:172387

Structural Information

Molecular Formula
C29H53N2O8PS
SMILES
CCCCC/C=C\C/C=C\CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)O)O
InChI
InChI=1S/C29H53N2O8PS/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/h8-9,11-12,27,34H,4-7,10,13-24H2,1-3H3,(H,30,32)(H,31,35)(H2,36,37,38)/b9-8-,12-11-/t27-/m0/s1
InChIKey
AZBMFBCIGCGHBH-CEDYABLVSA-N
Compound name
S-[2-[3-[[(2R)-2-hydroxy-3,3-dimethyl-4-phosphonooxybutanoyl]amino]propanoylamino]ethyl] (9Z,12Z)-octadeca-9,12-dienethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

620.32605 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 621.33333 245.4
[M+Na]+ 643.31527 248.3
[M-H]- 619.31877 244.0
[M+NH4]+ 638.35987 248.0
[M+K]+ 659.28921 247.3
[M+H-H2O]+ 603.32331 232.1
[M+HCOO]- 665.32425 243.6
[M+CH3COO]- 679.33990 259.9
[M+Na-2H]- 641.30072 227.5
[M]+ 620.32550 240.2
[M]- 620.32660 240.2
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.