PubChemLite - Chembl419731 (C21H19F2N6O7P)

Structural Information

Molecular Formula

SMILES

CN1C2=C(C=CC(=C2)C(=O)NC(CP(=O)(O)O)C(=O)O)N=C1C(C3=NC4=C(N3)C=C(C=C4)C(=O)N)(F)F

InChI

InChI=1S/C21H19F2N6O7P/c1-29-15-7-10(17(31)25-14(18(32)33)8-37(34,35)36)3-5-12(15)28-20(29)21(22,23)19-26-11-4-2-9(16(24)30)6-13(11)27-19/h2-7,14H,8H2,1H3,(H2,24,30)(H,25,31)(H,26,27)(H,32,33)(H2,34,35,36)

InChIKey

KIQSTSNVCZPMCH-UHFFFAOYSA-N

Compound name

2-[[2-[(6-carbamoyl-1H-benzimidazol-2-yl)-difluoromethyl]-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]+	537.10938	214.3
[M+Na]+	559.09132	218.4
[M-H]-	535.09482	211.7
[M+NH4]+	554.13592	215.9
[M+K]+	575.06526	216.7
[M+H-H2O]+	519.09936	203.7
[M+HCOO]-	581.10030	227.1
[M+CH3COO]-	595.11595	244.5
[M+Na-2H]-	557.07677	213.1
[M]+	536.10155	213.6
[M]-	536.10265	213.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

537.10938

214.3

[M+Na]+

559.09132

218.4

[M-H]-

535.09482

211.7

[M+NH4]+

554.13592

215.9

[M+K]+

575.06526

216.7

[M+H-H2O]+

519.09936

203.7

[M+HCOO]-

581.10030

227.1

[M+CH3COO]-

595.11595

244.5

[M+Na-2H]-

557.07677

213.1

[M]+

536.10155

213.6

[M]-

536.10265

213.6

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

Chembl419731

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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