PubChemLite - Sm c16:1 (C40H80N2O6P)

Structural Information

Molecular Formula

SMILES

CCCCCCC/C=C/CCCCCCC[C@H]([C@H](COP(=O)(O)OCC[N+](C)(C)C)NC(=O)CCCCCCC/C=C/CCCCCC)O

InChI

InChI=1S/C40H79N2O6P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-39(43)38(37-48-49(45,46)47-36-35-42(3,4)5)41-40(44)34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h17-20,38-39,43H,6-16,21-37H2,1-5H3,(H-,41,44,45,46)/p+1/b19-17+,20-18+/t38-,39+/m0/s1

InChIKey

ZKIVREDSEABFBU-NDBDZNEVSA-O

Compound name

2-[[(E,2S,3R)-2-[[(E)-hexadec-9-enoyl]amino]-3-hydroxynonadec-11-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	716.58268	279.3
[M+Na]+	738.56462	282.4
[M-H]-	714.56812	274.2
[M+NH4]+	733.60922	282.8
[M+K]+	754.53856	283.5
[M+H-H2O]+	698.57266	262.0
[M+HCOO]-	760.57360	281.8
[M+CH3COO]-	774.58925	281.7
[M+Na-2H]-	736.55007	258.4
[M]+	715.57485	272.9
[M]-	715.57595	272.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

716.58268

279.3

[M+Na]+

738.56462

282.4

[M-H]-

714.56812

274.2

[M+NH4]+

733.60922

282.8

[M+K]+

754.53856

283.5

[M+H-H2O]+

698.57266

262.0

[M+HCOO]-

760.57360

281.8

[M+CH3COO]-

774.58925

281.7

[M+Na-2H]-

736.55007

258.4

[M]+

715.57485

272.9

[M]-

715.57595

272.9

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Sm c16:1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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