PubChemLite - Schembl7012411 (C30H32N6O5S)

Structural Information

Molecular Formula

SMILES

CS(=O)(=O)NC1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)N)NC(=O)C3=CC4=C(C=C3)N(C(=N4)C5=COC=C5)C6CCCCC6

InChI

InChI=1S/C30H32N6O5S/c1-42(39,40)35-21-8-9-24-23(15-21)20(16-32-24)14-26(28(31)37)34-30(38)18-7-10-27-25(13-18)33-29(19-11-12-41-17-19)36(27)22-5-3-2-4-6-22/h7-13,15-17,22,26,32,35H,2-6,14H2,1H3,(H2,31,37)(H,34,38)/t26-/m0/s1

InChIKey

NTBYUPQLDKLUDE-SANMLTNESA-N

Compound name

N-[(2S)-1-amino-3-[5-(methanesulfonamido)-1H-indol-3-yl]-1-oxopropan-2-yl]-1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carboxamide

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]+	589.22278	227.8
[M+Na]+	611.20472	231.3
[M-H]-	587.20822	239.4
[M+NH4]+	606.24932	231.1
[M+K]+	627.17866	228.4
[M+H-H2O]+	571.21276	221.5
[M+HCOO]-	633.21370	238.7
[M+CH3COO]-	647.22935	233.5
[M+Na-2H]-	609.19017	226.5
[M]+	588.21495	230.8
[M]-	588.21605	230.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

589.22278

227.8

[M+Na]+

611.20472

231.3

[M-H]-

587.20822

239.4

[M+NH4]+

606.24932

231.1

[M+K]+

627.17866

228.4

[M+H-H2O]+

571.21276

221.5

[M+HCOO]-

633.21370

238.7

[M+CH3COO]-

647.22935

233.5

[M+Na-2H]-

609.19017

226.5

[M]+

588.21495

230.8

[M]-

588.21605

230.8

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

Schembl7012411

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe