PubChemLite - A disubstituted succinyl caprolactam hydroxymate mmp3inhibitor (C20H37N3O6)

Structural Information

Molecular Formula

SMILES

CC(C)C[C@H]([C@H](CCCO)C(=O)NO)C(=O)N[C@H]1CCCCN(C1=O)CCOC

InChI

InChI=1S/C20H37N3O6/c1-14(2)13-16(15(7-6-11-24)19(26)22-28)18(25)21-17-8-4-5-9-23(20(17)27)10-12-29-3/h14-17,24,28H,4-13H2,1-3H3,(H,21,25)(H,22,26)/t15-,16+,17-/m0/s1

InChIKey

JLEGVELHGVWFGG-BBWFWOEESA-N

Compound name

(2S,3R)-N-hydroxy-2-(3-hydroxypropyl)-N'-[(3S)-1-(2-methoxyethyl)-2-oxoazepan-3-yl]-3-(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]+	416.27553	196.1
[M+Na]+	438.25747	192.8
[M-H]-	414.26097	194.9
[M+NH4]+	433.30207	202.1
[M+K]+	454.23141	198.5
[M+H-H2O]+	398.26551	187.3
[M+HCOO]-	460.26645	207.3
[M+CH3COO]-	474.28210	228.3
[M+Na-2H]-	436.24292	189.5
[M]+	415.26770	192.0
[M]-	415.26880	192.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

416.27553

196.1

[M+Na]+

438.25747

192.8

[M-H]-

414.26097

194.9

[M+NH4]+

433.30207

202.1

[M+K]+

454.23141

198.5

[M+H-H2O]+

398.26551

187.3

[M+HCOO]-

460.26645

207.3

[M+CH3COO]-

474.28210

228.3

[M+Na-2H]-

436.24292

189.5

[M]+

415.26770

192.0

[M]-

415.26880

192.0

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

A disubstituted succinyl caprolactam hydroxymate mmp3inhibitor

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe