PubChemLite - P-1946 (C29H41N5O6S)

Structural Information

Molecular Formula

SMILES

CC(C)CN([C@@H](CCCCNC(=O)[C@H](CC1=CNC2=CC=CC=C21)NC(=O)OC)CO)S(=O)(=O)C3=CC=C(C=C3)N

InChI

InChI=1S/C29H41N5O6S/c1-20(2)18-34(41(38,39)24-13-11-22(30)12-14-24)23(19-35)8-6-7-15-31-28(36)27(33-29(37)40-3)16-21-17-32-26-10-5-4-9-25(21)26/h4-5,9-14,17,20,23,27,32,35H,6-8,15-16,18-19,30H2,1-3H3,(H,31,36)(H,33,37)/t23-,27-/m0/s1

InChIKey

KLFMLSLUVACAEA-HOFKKMOUSA-N

Compound name

methyl N-[(2S)-1-[[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate

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]+	588.28508	237.3
[M+Na]+	610.26702	234.7
[M-H]-	586.27052	240.0
[M+NH4]+	605.31162	239.0
[M+K]+	626.24096	232.9
[M+H-H2O]+	570.27506	228.0
[M+HCOO]-	632.27600	248.2
[M+CH3COO]-	646.29165	263.3
[M+Na-2H]-	608.25247	235.2
[M]+	587.27725	241.7
[M]-	587.27835	241.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

588.28508

237.3

[M+Na]+

610.26702

234.7

[M-H]-

586.27052

240.0

[M+NH4]+

605.31162

239.0

[M+K]+

626.24096

232.9

[M+H-H2O]+

570.27506

228.0

[M+HCOO]-

632.27600

248.2

[M+CH3COO]-

646.29165

263.3

[M+Na-2H]-

608.25247

235.2

[M]+

587.27725

241.7

[M]-

587.27835

241.7

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

P-1946

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe