PubChemLite - Kg6qpd6jm9 (C35H49NO10)

Structural Information

Molecular Formula

SMILES

CCCCCCCC(=O)CCCCCC/C=C/[C@H](C(=O)N[C@@H](CC1=CC=C(C=C1)OCC#CC)C(=O)O)[C@@](CC(=O)O)(C(=O)O)O

InChI

InChI=1S/C35H49NO10/c1-3-5-7-10-13-16-27(37)17-14-11-8-9-12-15-18-29(35(45,34(43)44)25-31(38)39)32(40)36-30(33(41)42)24-26-19-21-28(22-20-26)46-23-6-4-2/h15,18-22,29-30,45H,3,5,7-14,16-17,23-25H2,1-2H3,(H,36,40)(H,38,39)(H,41,42)(H,43,44)/b18-15+/t29-,30+,35+/m1/s1

InChIKey

RZHKGHCZVMTIDL-XSRFUOEWSA-N

Compound name

(2S)-2-[(E,2S)-1-[[(1S)-2-(4-but-2-ynoxyphenyl)-1-carboxyethyl]amino]-1,11-dioxooctadec-3-en-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]+	644.34291	246.1
[M+Na]+	666.32485	251.9
[M-H]-	642.32835	249.0
[M+NH4]+	661.36945	252.8
[M+K]+	682.29879	250.5
[M+H-H2O]+	626.33289	245.0
[M+HCOO]-	688.33383	242.5
[M+CH3COO]-	702.34948	262.9
[M+Na-2H]-	664.31030	235.0
[M]+	643.33508	243.4
[M]-	643.33618	243.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

644.34291

246.1

[M+Na]+

666.32485

251.9

[M-H]-

642.32835

249.0

[M+NH4]+

661.36945

252.8

[M+K]+

682.29879

250.5

[M+H-H2O]+

626.33289

245.0

[M+HCOO]-

688.33383

242.5

[M+CH3COO]-

702.34948

262.9

[M+Na-2H]-

664.31030

235.0

[M]+

643.33508

243.4

[M]-

643.33618

243.4

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

Kg6qpd6jm9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe