PubChemLite - 1h-benzimidazole-6-carboximidamide, 2-[4-[6-[6-(aminoiminomethyl)-1h-benzimidazol-2-yl]-4-oxo-4h-1-benzopyran-2-yl]phenyl]- (C31H22N8O2)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C=CC(=C3)C4=NC5=C(N4)C=C(C=C5)C(=N)N)C6=NC7=C(N6)C=C(C=C7)C(=N)N

InChI

InChI=1S/C31H22N8O2/c32-28(33)17-5-8-21-23(12-17)38-30(36-21)16-3-1-15(2-4-16)27-14-25(40)20-11-19(7-10-26(20)41-27)31-37-22-9-6-18(29(34)35)13-24(22)39-31/h1-14H,(H3,32,33)(H3,34,35)(H,36,38)(H,37,39)

InChIKey

UTQLBDGDGDIJFB-UHFFFAOYSA-N

Compound name

2-[4-[6-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-oxochromen-2-yl]phenyl]-3H-benzimidazole-5-carboximidamide

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]+	539.19388	218.7
[M+Na]+	561.17582	227.3
[M-H]-	537.17932	229.6
[M+NH4]+	556.22042	220.4
[M+K]+	577.14976	218.8
[M+H-H2O]+	521.18386	208.2
[M+HCOO]-	583.18480	235.0
[M+CH3COO]-	597.20045	225.1
[M+Na-2H]-	559.16127	221.6
[M]+	538.18605	217.8
[M]-	538.18715	217.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

539.19388

218.7

[M+Na]+

561.17582

227.3

[M-H]-

537.17932

229.6

[M+NH4]+

556.22042

220.4

[M+K]+

577.14976

218.8

[M+H-H2O]+

521.18386

208.2

[M+HCOO]-

583.18480

235.0

[M+CH3COO]-

597.20045

225.1

[M+Na-2H]-

559.16127

221.6

[M]+

538.18605

217.8

[M]-

538.18715

217.8

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

1h-benzimidazole-6-carboximidamide, 2-[4-[6-[6-(aminoiminomethyl)-1h-benzimidazol-2-yl]-4-oxo-4h-1-benzopyran-2-yl]phenyl]-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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