PubChemLite - Solimastat (C20H32N4O5)

Structural Information

Molecular Formula

SMILES

CC(C)C[C@H]([C@@H](C(=O)NO)OC)C(=O)N[C@H](C(=O)NC1=CC=CC=N1)C(C)(C)C

InChI

InChI=1S/C20H32N4O5/c1-12(2)11-13(15(29-6)18(26)24-28)17(25)23-16(20(3,4)5)19(27)22-14-9-7-8-10-21-14/h7-10,12-13,15-16,28H,11H2,1-6H3,(H,23,25)(H,24,26)(H,21,22,27)/t13-,15+,16-/m1/s1

InChIKey

WORSVFBVUCBRIP-VNQPRFMTSA-N

Compound name

(2R,3S)-N-[(2S)-3,3-dimethyl-1-oxo-1-(pyridin-2-ylamino)butan-2-yl]-N'-hydroxy-3-methoxy-2-(2-methylpropyl)butanediamide

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]+	409.24455	199.3
[M+Na]+	431.22649	198.1
[M-H]-	407.22999	198.9
[M+NH4]+	426.27109	206.2
[M+K]+	447.20043	199.1
[M+H-H2O]+	391.23453	190.8
[M+HCOO]-	453.23547	213.8
[M+CH3COO]-	467.25112	231.8
[M+Na-2H]-	429.21194	196.0
[M]+	408.23672	199.4
[M]-	408.23782	199.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

409.24455

199.3

[M+Na]+

431.22649

198.1

[M-H]-

407.22999

198.9

[M+NH4]+

426.27109

206.2

[M+K]+

447.20043

199.1

[M+H-H2O]+

391.23453

190.8

[M+HCOO]-

453.23547

213.8

[M+CH3COO]-

467.25112

231.8

[M+Na-2H]-

429.21194

196.0

[M]+

408.23672

199.4

[M]-

408.23782

199.4

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

Solimastat

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe