PubChemLite - Schembl14189472 (C29H42BrN3O5S)

Structural Information

Molecular Formula

SMILES

CC(C)CCN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)[C@H](C(C)(C)C)NC(=O)CBr)O)S(=O)(=O)C2=CC=CC=C2

InChI

InChI=1S/C29H42BrN3O5S/c1-21(2)16-17-33(39(37,38)23-14-10-7-11-15-23)20-25(34)24(18-22-12-8-6-9-13-22)31-28(36)27(29(3,4)5)32-26(35)19-30/h6-15,21,24-25,27,34H,16-20H2,1-5H3,(H,31,36)(H,32,35)/t24-,25+,27+/m0/s1

InChIKey

MIMCVWWUFVPXCU-ZWEKWIFMSA-N

Compound name

(2S)-N-[(2S,3R)-4-[benzenesulfonyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[(2-bromoacetyl)amino]-3,3-dimethylbutanamide

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]+	624.21018	231.8
[M+Na]+	646.19212	230.3
[M-H]-	622.19562	237.0
[M+NH4]+	641.23672	235.6
[M+K]+	662.16606	220.0
[M+H-H2O]+	606.20016	226.9
[M+HCOO]-	668.20110	238.3
[M+CH3COO]-	682.21675	261.1
[M+Na-2H]-	644.17757	229.7
[M]+	623.20235	252.1
[M]-	623.20345	252.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

624.21018

231.8

[M+Na]+

646.19212

230.3

[M-H]-

622.19562

237.0

[M+NH4]+

641.23672

235.6

[M+K]+

662.16606

220.0

[M+H-H2O]+

606.20016

226.9

[M+HCOO]-

668.20110

238.3

[M+CH3COO]-

682.21675

261.1

[M+Na-2H]-

644.17757

229.7

[M]+

623.20235

252.1

[M]-

623.20345

252.1

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

Schembl14189472

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe