CID 165415710

Sm(d17:1/18:3)

Structural Information

Molecular Formula
C40H76N2O6P
SMILES
CCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)(O)OCC[N+](C)(C)C)NC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)O
InChI
InChI=1S/C40H75N2O6P/c1-6-8-10-12-14-16-18-20-21-22-24-26-28-30-32-34-40(44)41-38(37-48-49(45,46)47-36-35-42(3,4)5)39(43)33-31-29-27-25-23-19-17-15-13-11-9-7-2/h8,10,14,16,20-21,31,33,38-39,43H,6-7,9,11-13,15,17-19,22-30,32,34-37H2,1-5H3,(H-,41,44,45,46)/p+1/b10-8-,16-14-,21-20-,33-31+/t38-,39+/m0/s1
InChIKey
SGTFWSXNWJNVKB-UETSVUMGSA-O
Compound name
2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]amino]heptadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

711.5441 Da
Monoisotopic Mass

10.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 712.55138 274.6
[M+Na]+ 734.53332 278.9
[M-H]- 710.53682 271.1
[M+NH4]+ 729.57792 278.7
[M+K]+ 750.50726 279.0
[M+H-H2O]+ 694.54136 257.4
[M+HCOO]- 756.54230 278.8
[M+CH3COO]- 770.55795 278.8
[M+Na-2H]- 732.51877 254.8
[M]+ 711.54355 267.7
[M]- 711.54465 267.7
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.