Denibulin (C18H19N5O3S)

Structural Information

Molecular Formula

SMILES

C[C@@H](C(=O)NC1=CC=C(C=C1)SC2=CC3=C(C=C2)N=C(N3)NC(=O)OC)N

InChI

InChI=1S/C18H19N5O3S/c1-10(19)16(24)20-11-3-5-12(6-4-11)27-13-7-8-14-15(9-13)22-17(21-14)23-18(25)26-2/h3-10H,19H2,1-2H3,(H,20,24)(H2,21,22,23,25)/t10-/m0/s1

InChIKey

GAOHLWCIAJNSEE-JTQLQIEISA-N

Compound name

methyl N-[6-[4-[[(2S)-2-aminopropanoyl]amino]phenyl]sulfanyl-1H-benzimidazol-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]+	386.128126	186.8
[M+Na]+	408.110068	193.0
[M-H]-	384.113574	190.8
[M+NH4]+	403.154673	197.2
[M+K]+	424.084008	187.9
[M+H-H2O]+	368.118110	178.3
[M+HCOO]-	430.119051	203.1
[M+CH3COO]-	444.134701	221.7
[M+Na-2H]-	406.095516	188.1
[M]+	385.12030142	189.0
[M]-	385.12139858	189.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

386.128126

186.8

[M+Na]+

408.110068

193.0

[M-H]-

384.113574

190.8

[M+NH4]+

403.154673

197.2

[M+K]+

424.084008

187.9

[M+H-H2O]+

368.118110

178.3

[M+HCOO]-

430.119051

203.1

[M+CH3COO]-

444.134701

221.7

[M+Na-2H]-

406.095516

188.1

[M]+

385.12030142

189.0

[M]-

385.12139858

189.0

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

Denibulin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe