PubChemLite - Nf417 (C29H20N6O5)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC(=C1)NC(=O)NC2=CC=CC(=C2)C3=NC4=C(N3)C=CC(=C4)C(=O)O)C5=NC6=C(N5)C=CC(=C6)C(=O)O

InChI

InChI=1S/C29H20N6O5/c36-27(37)17-7-9-21-23(13-17)34-25(32-21)15-3-1-5-19(11-15)30-29(40)31-20-6-2-4-16(12-20)26-33-22-10-8-18(28(38)39)14-24(22)35-26/h1-14H,(H,32,34)(H,33,35)(H,36,37)(H,38,39)(H2,30,31,40)

InChIKey

BBZNHGZMAUNPDV-UHFFFAOYSA-N

Compound name

2-[3-[[3-(5-carboxy-1H-benzimidazol-2-yl)phenyl]carbamoylamino]phenyl]-1H-benzimidazole-5-carboxylic acid

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]+	533.15682	213.9
[M+Na]+	555.13876	219.6
[M-H]-	531.14226	221.5
[M+NH4]+	550.18336	215.1
[M+K]+	571.11270	212.8
[M+H-H2O]+	515.14680	203.7
[M+HCOO]-	577.14774	228.2
[M+CH3COO]-	591.16339	219.6
[M+Na-2H]-	553.12421	215.5
[M]+	532.14899	214.3
[M]-	532.15009	214.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

533.15682

213.9

[M+Na]+

555.13876

219.6

[M-H]-

531.14226

221.5

[M+NH4]+

550.18336

215.1

[M+K]+

571.11270

212.8

[M+H-H2O]+

515.14680

203.7

[M+HCOO]-

577.14774

228.2

[M+CH3COO]-

591.16339

219.6

[M+Na-2H]-

553.12421

215.5

[M]+

532.14899

214.3

[M]-

532.15009

214.3

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

Nf417

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe