PubChemLite - 1h-benzimidazole-5-carboximidamide, 2-[4-(7-methoxy-4-oxo-4h-1-benzopyran-2-yl)-2,4-cyclohexadien-1-yl]-n-(1-methylethyl)- (C27H26N4O3)

Structural Information

Molecular Formula

SMILES

CC(C)N=C(C1=CC2=C(C=C1)N=C(N2)C3CC=C(C=C3)C4=CC(=O)C5=C(O4)C=C(C=C5)OC)N

InChI

InChI=1S/C27H26N4O3/c1-15(2)29-26(28)18-8-11-21-22(12-18)31-27(30-21)17-6-4-16(5-7-17)24-14-23(32)20-10-9-19(33-3)13-25(20)34-24/h4-6,8-15,17H,7H2,1-3H3,(H2,28,29)(H,30,31)

InChIKey

IIMBZPFZKJUCJD-UHFFFAOYSA-N

Compound name

2-[4-(7-methoxy-4-oxochromen-2-yl)cyclohexa-2,4-dien-1-yl]-N'-propan-2-yl-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]+	455.20778	212.6
[M+Na]+	477.18972	220.1
[M-H]-	453.19322	222.4
[M+NH4]+	472.23432	219.7
[M+K]+	493.16366	214.5
[M+H-H2O]+	437.19776	201.2
[M+HCOO]-	499.19870	230.1
[M+CH3COO]-	513.21435	220.7
[M+Na-2H]-	475.17517	213.3
[M]+	454.19995	214.8
[M]-	454.20105	214.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

455.20778

212.6

[M+Na]+

477.18972

220.1

[M-H]-

453.19322

222.4

[M+NH4]+

472.23432

219.7

[M+K]+

493.16366

214.5

[M+H-H2O]+

437.19776

201.2

[M+HCOO]-

499.19870

230.1

[M+CH3COO]-

513.21435

220.7

[M+Na-2H]-

475.17517

213.3

[M]+

454.19995

214.8

[M]-

454.20105

214.8

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

1h-benzimidazole-5-carboximidamide, 2-[4-(7-methoxy-4-oxo-4h-1-benzopyran-2-yl)-2,4-cyclohexadien-1-yl]-n-(1-methylethyl)-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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