PubChemLite - Chembl106140 (C21H20F2N5O6P)

Structural Information

Molecular Formula

SMILES

CC1=C2C(=CC=C1)NC(=N2)C(C3=NC4=C(N3C)C=C(C=C4)C(=O)NC(CP(=O)(O)O)C(=O)O)(F)F

InChI

InChI=1S/C21H20F2N5O6P/c1-10-4-3-5-13-16(10)27-19(25-13)21(22,23)20-26-12-7-6-11(8-15(12)28(20)2)17(29)24-14(18(30)31)9-35(32,33)34/h3-8,14H,9H2,1-2H3,(H,24,29)(H,25,27)(H,30,31)(H2,32,33,34)

InChIKey

GTAGQWZRDZYUJC-UHFFFAOYSA-N

Compound name

2-[[2-[difluoro-(4-methyl-1H-benzimidazol-2-yl)methyl]-3-methylbenzimidazole-5-carbonyl]amino]-3-phosphonopropanoic 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]+	508.11922	213.7
[M+Na]+	530.10116	219.5
[M-H]-	506.10466	211.2
[M+NH4]+	525.14576	217.4
[M+K]+	546.07510	216.2
[M+H-H2O]+	490.10920	202.8
[M+HCOO]-	552.11014	226.7
[M+CH3COO]-	566.12579	236.5
[M+Na-2H]-	528.08661	212.2
[M]+	507.11139	214.5
[M]-	507.11249	214.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

508.11922

213.7

[M+Na]+

530.10116

219.5

[M-H]-

506.10466

211.2

[M+NH4]+

525.14576

217.4

[M+K]+

546.07510

216.2

[M+H-H2O]+

490.10920

202.8

[M+HCOO]-

552.11014

226.7

[M+CH3COO]-

566.12579

236.5

[M+Na-2H]-

528.08661

212.2

[M]+

507.11139

214.5

[M]-

507.11249

214.5

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

Chembl106140

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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