PubChemLite - 1613249-60-7 (C21H33N3O3)

Structural Information

Molecular Formula

SMILES

CCCCNC(=O)[C@@H]1CCCN1C(=O)[C@H](C(C)C)NCC2=CC=CC=C2O

InChI

InChI=1S/C21H33N3O3/c1-4-5-12-22-20(26)17-10-8-13-24(17)21(27)19(15(2)3)23-14-16-9-6-7-11-18(16)25/h6-7,9,11,15,17,19,23,25H,4-5,8,10,12-14H2,1-3H3,(H,22,26)/t17-,19-/m0/s1

InChIKey

YETNAJXRRQTUPV-HKUYNNGSSA-N

Compound name

(2S)-N-butyl-1-[(2S)-2-[(2-hydroxyphenyl)methylamino]-3-methylbutanoyl]pyrrolidine-2-carboxamide

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]+	376.25948	195.6
[M+Na]+	398.24142	195.7
[M-H]-	374.24492	198.2
[M+NH4]+	393.28602	206.2
[M+K]+	414.21536	192.8
[M+H-H2O]+	358.24946	186.7
[M+HCOO]-	420.25040	211.7
[M+CH3COO]-	434.26605	222.9
[M+Na-2H]-	396.22687	190.2
[M]+	375.25165	193.3
[M]-	375.25275	193.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

376.25948

195.6

[M+Na]+

398.24142

195.7

[M-H]-

374.24492

198.2

[M+NH4]+

393.28602

206.2

[M+K]+

414.21536

192.8

[M+H-H2O]+

358.24946

186.7

[M+HCOO]-

420.25040

211.7

[M+CH3COO]-

434.26605

222.9

[M+Na-2H]-

396.22687

190.2

[M]+

375.25165

193.3

[M]-

375.25275

193.3

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

1613249-60-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe