PubChemLite - Schembl6748264 (C32H47NO10)

Structural Information

Molecular Formula

SMILES

CCCC(=O)CCCCCC/C=C/[C@H](C(=O)N[C@@H](CC1=CC=C(C=C1)OCCC(C)C)C(=O)O)[C@@](CC(=O)O)(C(=O)O)O

InChI

InChI=1S/C32H47NO10/c1-4-11-24(34)12-9-7-5-6-8-10-13-26(32(42,31(40)41)21-28(35)36)29(37)33-27(30(38)39)20-23-14-16-25(17-15-23)43-19-18-22(2)3/h10,13-17,22,26-27,42H,4-9,11-12,18-21H2,1-3H3,(H,33,37)(H,35,36)(H,38,39)(H,40,41)/b13-10+/t26-,27+,32+/m1/s1

InChIKey

IPIWQYMQOHFHHN-ONBQOVKNSA-N

Compound name

(2S)-2-[(E,2S)-1-[[(1S)-1-carboxy-2-[4-(3-methylbutoxy)phenyl]ethyl]amino]-1,11-dioxotetradec-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]+	606.32728	224.2
[M+Na]+	628.30922	231.4
[M-H]-	604.31272	229.5
[M+NH4]+	623.35382	233.1
[M+K]+	644.28316	229.3
[M+H-H2O]+	588.31726	223.8
[M+HCOO]-	650.31820	218.3
[M+CH3COO]-	664.33385	258.4
[M+Na-2H]-	626.29467	213.2
[M]+	605.31945	221.4
[M]-	605.32055	221.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

606.32728

224.2

[M+Na]+

628.30922

231.4

[M-H]-

604.31272

229.5

[M+NH4]+

623.35382

233.1

[M+K]+

644.28316

229.3

[M+H-H2O]+

588.31726

223.8

[M+HCOO]-

650.31820

218.3

[M+CH3COO]-

664.33385

258.4

[M+Na-2H]-

626.29467

213.2

[M]+

605.31945

221.4

[M]-

605.32055

221.4

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

Schembl6748264

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe