PubChemLite - Chembl223275 (C30H31N5O3S)

Structural Information

Molecular Formula

SMILES

CNC1=NC(=CS1)[C@H](CC2=CC=C(C=C2)O)NC(=O)C3=CC4=C(C=C3)N(C(=N4)C5=COC=C5)C6CCCCC6

InChI

InChI=1S/C30H31N5O3S/c1-31-30-34-26(18-39-30)24(15-19-7-10-23(36)11-8-19)33-29(37)20-9-12-27-25(16-20)32-28(21-13-14-38-17-21)35(27)22-5-3-2-4-6-22/h7-14,16-18,22,24,36H,2-6,15H2,1H3,(H,31,34)(H,33,37)/t24-/m0/s1

InChIKey

LDBOAEMZXBNNRS-DEOSSOPVSA-N

Compound name

1-cyclohexyl-2-(furan-3-yl)-N-[(1S)-2-(4-hydroxyphenyl)-1-[2-(methylamino)-1,3-thiazol-4-yl]ethyl]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]+	542.22208	220.5
[M+Na]+	564.20402	225.8
[M-H]-	540.20752	234.7
[M+NH4]+	559.24862	225.6
[M+K]+	580.17796	221.0
[M+H-H2O]+	524.21206	212.3
[M+HCOO]-	586.21300	234.5
[M+CH3COO]-	600.22865	227.7
[M+Na-2H]-	562.18947	215.8
[M]+	541.21425	223.9
[M]-	541.21535	223.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

542.22208

220.5

[M+Na]+

564.20402

225.8

[M-H]-

540.20752

234.7

[M+NH4]+

559.24862

225.6

[M+K]+

580.17796

221.0

[M+H-H2O]+

524.21206

212.3

[M+HCOO]-

586.21300

234.5

[M+CH3COO]-

600.22865

227.7

[M+Na-2H]-

562.18947

215.8

[M]+

541.21425

223.9

[M]-

541.21535

223.9

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

Chembl223275

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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