PubChemLite - 943586-12-7 (C25H40N2O9)

Structural Information

Molecular Formula

SMILES

C1CC(=O)N(C1=O)OC(=O)CC[C@@H](C(=O)O)NC(=O)CCCCCCCCCCCCCCC(=O)O

InChI

InChI=1S/C25H40N2O9/c28-20(13-11-9-7-5-3-1-2-4-6-8-10-12-14-23(31)32)26-19(25(34)35)15-18-24(33)36-27-21(29)16-17-22(27)30/h19H,1-18H2,(H,26,28)(H,31,32)(H,34,35)/t19-/m0/s1

InChIKey

VIODGMQNVVFBFM-IBGZPJMESA-N

Compound name

16-[[(1S)-1-carboxy-4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]amino]-16-oxohexadecanoic 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]+	513.28068	224.8
[M+Na]+	535.26262	236.1
[M-H]-	511.26612	227.0
[M+NH4]+	530.30722	232.7
[M+K]+	551.23656	228.1
[M+H-H2O]+	495.27066	213.3
[M+HCOO]-	557.27160	230.5
[M+CH3COO]-	571.28725	241.9
[M+Na-2H]-	533.24807	213.7
[M]+	512.27285	222.0
[M]-	512.27395	222.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

513.28068

224.8

[M+Na]+

535.26262

236.1

[M-H]-

511.26612

227.0

[M+NH4]+

530.30722

232.7

[M+K]+

551.23656

228.1

[M+H-H2O]+

495.27066

213.3

[M+HCOO]-

557.27160

230.5

[M+CH3COO]-

571.28725

241.9

[M+Na-2H]-

533.24807

213.7

[M]+

512.27285

222.0

[M]-

512.27395

222.0

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

943586-12-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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