PubChemLite - Schembl6748280 (C31H47NO10)

Structural Information

Molecular Formula

SMILES

CCCCCCCC(=O)CCCCCCCC[C@H](C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)O)[C@@](CC(=O)O)(C(=O)O)O

InChI

InChI=1S/C31H47NO10/c1-2-3-4-7-10-13-23(33)14-11-8-5-6-9-12-15-25(31(42,30(40)41)21-27(35)36)28(37)32-26(29(38)39)20-22-16-18-24(34)19-17-22/h16-19,25-26,34,42H,2-15,20-21H2,1H3,(H,32,37)(H,35,36)(H,38,39)(H,40,41)/t25-,26+,31+/m1/s1

InChIKey

HHLIERYAQDDTOR-WQQNLHNWSA-N

Compound name

(2S)-2-[(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1,11-dioxooctadecan-2-yl]-2-hydroxybutanedioic acid

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]+	594.32728	221.8
[M+Na]+	616.30922	227.0
[M-H]-	592.31272	224.8
[M+NH4]+	611.35382	226.5
[M+K]+	632.28316	224.5
[M+H-H2O]+	576.31726	219.7
[M+HCOO]-	638.31820	216.1
[M+CH3COO]-	652.33385	254.2
[M+Na-2H]-	614.29467	209.3
[M]+	593.31945	217.5
[M]-	593.32055	217.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

594.32728

221.8

[M+Na]+

616.30922

227.0

[M-H]-

592.31272

224.8

[M+NH4]+

611.35382

226.5

[M+K]+

632.28316

224.5

[M+H-H2O]+

576.31726

219.7

[M+HCOO]-

638.31820

216.1

[M+CH3COO]-

652.33385

254.2

[M+Na-2H]-

614.29467

209.3

[M]+

593.31945

217.5

[M]-

593.32055

217.5

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

Schembl6748280

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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