PubChemLite - Unii-1bo0c11bsh (C24H43N3O4)

Structural Information

Molecular Formula

SMILES

CC(C)[C@@H](/C=C(\C)/C(=O)O)N(C)C(=O)[C@H](C(C)(C)C)NC(=O)[C@H]1CCCCN1C(C)C

InChI

InChI=1S/C24H43N3O4/c1-15(2)19(14-17(5)23(30)31)26(9)22(29)20(24(6,7)8)25-21(28)18-12-10-11-13-27(18)16(3)4/h14-16,18-20H,10-13H2,1-9H3,(H,25,28)(H,30,31)/b17-14+/t18-,19-,20-/m1/s1

InChIKey

FWYMMXUDTATKLG-PGLMLKKXSA-N

Compound name

(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic 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]+	438.33263	207.3
[M+Na]+	460.31457	204.4
[M-H]-	436.31807	207.1
[M+NH4]+	455.35917	214.4
[M+K]+	476.28851	205.5
[M+H-H2O]+	420.32261	200.6
[M+HCOO]-	482.32355	215.0
[M+CH3COO]-	496.33920	241.8
[M+Na-2H]-	458.30002	197.0
[M]+	437.32480	204.9
[M]-	437.32590	204.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

438.33263

207.3

[M+Na]+

460.31457

204.4

[M-H]-

436.31807

207.1

[M+NH4]+

455.35917

214.4

[M+K]+

476.28851

205.5

[M+H-H2O]+

420.32261

200.6

[M+HCOO]-

482.32355

215.0

[M+CH3COO]-

496.33920

241.8

[M+Na-2H]-

458.30002

197.0

[M]+

437.32480

204.9

[M]-

437.32590

204.9

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

Unii-1bo0c11bsh

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe