PubChemLite - Damme (C29H41N5O7S)

Structural Information

Molecular Formula

SMILES

CC(C(=O)NCC(=O)N(C)C(CC1=CC=CC=C1)C(=O)NC(CCS(=O)C)CO)NC(=O)C(CC2=CC=C(C=C2)O)N

InChI

InChI=1S/C29H41N5O7S/c1-19(32-28(39)24(30)15-21-9-11-23(36)12-10-21)27(38)31-17-26(37)34(2)25(16-20-7-5-4-6-8-20)29(40)33-22(18-35)13-14-42(3)41/h4-12,19,22,24-25,35-36H,13-18,30H2,1-3H3,(H,31,38)(H,32,39)(H,33,40)

InChIKey

HYZHONGSQNXMPH-UHFFFAOYSA-N

Compound name

2-amino-N-[1-[[2-[[1-[(1-hydroxy-4-methylsulfinylbutan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide

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]+	604.27992	243.1
[M+Na]+	626.26186	235.7
[M-H]-	602.26536	244.4
[M+NH4]+	621.30646	241.4
[M+K]+	642.23580	236.8
[M+H-H2O]+	586.26990	232.3
[M+HCOO]-	648.27084	252.0
[M+CH3COO]-	662.28649	271.7
[M+Na-2H]-	624.24731	234.3
[M]+	603.27209	243.3
[M]-	603.27319	243.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

604.27992

243.1

[M+Na]+

626.26186

235.7

[M-H]-

602.26536

244.4

[M+NH4]+

621.30646

241.4

[M+K]+

642.23580

236.8

[M+H-H2O]+

586.26990

232.3

[M+HCOO]-

648.27084

252.0

[M+CH3COO]-

662.28649

271.7

[M+Na-2H]-

624.24731

234.3

[M]+

603.27209

243.3

[M]-

603.27319

243.3

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

Damme

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe