PubChemLite - Schembl14032184 (C30H31N5O4)

Structural Information

Molecular Formula

SMILES

CN1C=C(C2=C1C=CC(=C2)O)C[C@@H](C(=O)N)NC(=O)C3=CC4=C(C=C3)N(C(=N4)C5=COC=C5)C6CCCCC6

InChI

InChI=1S/C30H31N5O4/c1-34-16-20(23-15-22(36)8-10-26(23)34)14-25(28(31)37)33-30(38)18-7-9-27-24(13-18)32-29(19-11-12-39-17-19)35(27)21-5-3-2-4-6-21/h7-13,15-17,21,25,36H,2-6,14H2,1H3,(H2,31,37)(H,33,38)/t25-/m0/s1

InChIKey

RXOZHHRNVWUCOG-VWLOTQADSA-N

Compound name

N-[(2S)-1-amino-3-(5-hydroxy-1-methylindol-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]+	526.24488	219.8
[M+Na]+	548.22682	223.9
[M-H]-	524.23032	231.4
[M+NH4]+	543.27142	225.2
[M+K]+	564.20076	219.9
[M+H-H2O]+	508.23486	210.8
[M+HCOO]-	570.23580	234.6
[M+CH3COO]-	584.25145	226.4
[M+Na-2H]-	546.21227	214.1
[M]+	525.23705	221.1
[M]-	525.23815	221.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

526.24488

219.8

[M+Na]+

548.22682

223.9

[M-H]-

524.23032

231.4

[M+NH4]+

543.27142

225.2

[M+K]+

564.20076

219.9

[M+H-H2O]+

508.23486

210.8

[M+HCOO]-

570.23580

234.6

[M+CH3COO]-

584.25145

226.4

[M+Na-2H]-

546.21227

214.1

[M]+

525.23705

221.1

[M]-

525.23815

221.1

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

Schembl14032184

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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