PubChemLite - Oprea1_700503 (C30H24N6O2)

Structural Information

Molecular Formula

SMILES

CC(=O)NC1=CC=C(C=C1)C2=NC3=C(N2)C=C(C=C3)C4=CC5=C(C=C4)N=C(N5)C6=CC=C(C=C6)NC(=O)C

InChI

InChI=1S/C30H24N6O2/c1-17(37)31-23-9-3-19(4-10-23)29-33-25-13-7-21(15-27(25)35-29)22-8-14-26-28(16-22)36-30(34-26)20-5-11-24(12-6-20)32-18(2)38/h3-16H,1-2H3,(H,31,37)(H,32,38)(H,33,35)(H,34,36)

InChIKey

RTQWUNJCXSWKEK-UHFFFAOYSA-N

Compound name

N-[4-[6-[2-(4-acetamidophenyl)-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]phenyl]acetamide

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]+	501.20336	216.3
[M+Na]+	523.18530	224.1
[M-H]-	499.18880	225.7
[M+NH4]+	518.22990	220.7
[M+K]+	539.15924	214.8
[M+H-H2O]+	483.19334	204.9
[M+HCOO]-	545.19428	233.5
[M+CH3COO]-	559.20993	223.2
[M+Na-2H]-	521.17075	217.6
[M]+	500.19553	217.4
[M]-	500.19663	217.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

501.20336

216.3

[M+Na]+

523.18530

224.1

[M-H]-

499.18880

225.7

[M+NH4]+

518.22990

220.7

[M+K]+

539.15924

214.8

[M+H-H2O]+

483.19334

204.9

[M+HCOO]-

545.19428

233.5

[M+CH3COO]-

559.20993

223.2

[M+Na-2H]-

521.17075

217.6

[M]+

500.19553

217.4

[M]-

500.19663

217.4

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

Oprea1_700503

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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