PubChemLite - 1448297-52-6 (C22H30N4O3S)

Structural Information

Molecular Formula

SMILES

CC1=C(SC=N1)C2=CC=C(C=C2)CNC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H](C(C)(C)C)N)O

InChI

InChI=1S/C22H30N4O3S/c1-13-18(30-12-25-13)15-7-5-14(6-8-15)10-24-20(28)17-9-16(27)11-26(17)21(29)19(23)22(2,3)4/h5-8,12,16-17,19,27H,9-11,23H2,1-4H3,(H,24,28)/t16-,17+,19-/m1/s1

InChIKey

ZLOXMSNKPDWMEF-ZIFCJYIRSA-N

Compound name

(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]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]+	431.21114	205.2
[M+Na]+	453.19308	208.6
[M-H]-	429.19658	211.2
[M+NH4]+	448.23768	215.0
[M+K]+	469.16702	204.7
[M+H-H2O]+	413.20112	197.8
[M+HCOO]-	475.20206	215.9
[M+CH3COO]-	489.21771	228.9
[M+Na-2H]-	451.17853	198.4
[M]+	430.20331	204.9
[M]-	430.20441	204.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

431.21114

205.2

[M+Na]+

453.19308

208.6

[M-H]-

429.19658

211.2

[M+NH4]+

448.23768

215.0

[M+K]+

469.16702

204.7

[M+H-H2O]+

413.20112

197.8

[M+HCOO]-

475.20206

215.9

[M+CH3COO]-

489.21771

228.9

[M+Na-2H]-

451.17853

198.4

[M]+

430.20331

204.9

[M]-

430.20441

204.9

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

1448297-52-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe