PubChemLite - Chembl309006 (C23H25N6O7P)

Structural Information

Molecular Formula

SMILES

CN1C2=C(C=CC(=C2)C(=O)NC(CCCP(=O)(O)O)C(=O)O)N=C1CC3=NC4=C(N3)C=C(C=C4)C(=O)N

InChI

InChI=1S/C23H25N6O7P/c1-29-18-10-13(22(31)28-16(23(32)33)3-2-8-37(34,35)36)5-7-15(18)27-20(29)11-19-25-14-6-4-12(21(24)30)9-17(14)26-19/h4-7,9-10,16H,2-3,8,11H2,1H3,(H2,24,30)(H,25,26)(H,28,31)(H,32,33)(H2,34,35,36)

InChIKey

RDOLOJKWXAODAR-UHFFFAOYSA-N

Compound name

2-[[2-[(6-carbamoyl-1H-benzimidazol-2-yl)methyl]-3-methylbenzimidazole-5-carbonyl]amino]-5-phosphonopentanoic 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]+	529.15948	217.7
[M+Na]+	551.14142	220.6
[M-H]-	527.14492	216.9
[M+NH4]+	546.18602	219.6
[M+K]+	567.11536	218.6
[M+H-H2O]+	511.14946	207.4
[M+HCOO]-	573.15040	233.5
[M+CH3COO]-	587.16605	244.7
[M+Na-2H]-	549.12687	214.5
[M]+	528.15165	220.0
[M]-	528.15275	220.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

529.15948

217.7

[M+Na]+

551.14142

220.6

[M-H]-

527.14492

216.9

[M+NH4]+

546.18602

219.6

[M+K]+

567.11536

218.6

[M+H-H2O]+

511.14946

207.4

[M+HCOO]-

573.15040

233.5

[M+CH3COO]-

587.16605

244.7

[M+Na-2H]-

549.12687

214.5

[M]+

528.15165

220.0

[M]-

528.15275

220.0

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

Chembl309006

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe