CID 501001

Chembl104664

Structural Information

Molecular Formula
C24H24F2N6O12P2
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)NC(CP(=O)(O)O)C(=O)O)(F)F
InChI
InChI=1S/C24H24F2N6O12P2/c1-32-17-7-11(19(34)28-16(21(37)38)9-46(42,43)44)3-5-13(17)31-23(32)24(25,26)22-29-12-4-2-10(6-14(12)30-22)18(33)27-15(20(35)36)8-45(39,40)41/h2-7,15-16H,8-9H2,1H3,(H,27,33)(H,28,34)(H,29,30)(H,35,36)(H,37,38)(H2,39,40,41)(H2,42,43,44)
InChIKey
KFPIZPYLZVHBQQ-UHFFFAOYSA-N
Compound name
2-[[2-[[6-[(1-carboxy-2-phosphonoethyl)carbamoyl]-1-methylbenzimidazol-2-yl]-difluoromethyl]-3H-benzimidazole-5-carbonyl]amino]-3-phosphonopropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

688.08954 Da
Monoisotopic Mass

-2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 689.09682 228.3
[M+Na]+ 711.07876 234.4
[M-H]- 687.08226 228.0
[M+NH4]+ 706.12336 230.3
[M+K]+ 727.05270 227.1
[M+H-H2O]+ 671.08680 208.3
[M+HCOO]- 733.08774 232.1
[M+CH3COO]- 747.10339 236.0
[M+Na-2H]- 709.06421 229.9
[M]+ 688.08899 243.5
[M]- 688.09009 243.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.