PubChemLite - Chembl3335273 (C29H54NO7)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCC/C=C(\C)/C(=O)C(C)(C)C(=O)OC[C@H](COCC[C@@H](C(=O)O)[N+](C)(C)C)O

InChI

InChI=1S/C29H53NO7/c1-8-9-10-11-12-13-14-15-16-17-18-23(2)26(32)29(3,4)28(35)37-22-24(31)21-36-20-19-25(27(33)34)30(5,6)7/h18,24-25,31H,8-17,19-22H2,1-7H3/p+1/b23-18+/t24-,25-/m0/s1

InChIKey

NXAYEJXOTSDSHG-ODINOTFKSA-O

Compound name

[(1S)-1-carboxy-3-[(2S)-2-hydroxy-3-[(E)-2,2,4-trimethyl-3-oxohexadec-4-enoyl]oxypropoxy]propyl]-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]+	529.39728	227.9
[M+Na]+	551.37922	234.3
[M-H]-	527.38272	230.9
[M+NH4]+	546.42382	238.0
[M+K]+	567.35316	234.1
[M+H-H2O]+	511.38726	222.0
[M+HCOO]-	573.38820	229.5
[M+CH3COO]-	587.40385	243.7
[M+Na-2H]-	549.36467	217.2
[M]+	528.38945	227.5
[M]-	528.39055	227.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

529.39728

227.9

[M+Na]+

551.37922

234.3

[M-H]-

527.38272

230.9

[M+NH4]+

546.42382

238.0

[M+K]+

567.35316

234.1

[M+H-H2O]+

511.38726

222.0

[M+HCOO]-

573.38820

229.5

[M+CH3COO]-

587.40385

243.7

[M+Na-2H]-

549.36467

217.2

[M]+

528.38945

227.5

[M]-

528.39055

227.5

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

Chembl3335273

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe