CID 501005

Chembl106723

Structural Information

Molecular Formula
C27H30F2N7O16P3
SMILES
CN1C2=C(C=CC(=C2)C(=O)NC(CP(=O)(O)O)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/C27H30F2N7O16P3/c1-36-19-7-12(21(38)30-16(8-53(44,45)46)22(39)32-18(24(42)43)10-55(50,51)52)3-5-14(19)35-26(36)27(28,29)25-33-13-4-2-11(6-15(13)34-25)20(37)31-17(23(40)41)9-54(47,48)49/h2-7,16-18H,8-10H2,1H3,(H,30,38)(H,31,37)(H,32,39)(H,33,34)(H,40,41)(H,42,43)(H2,44,45,46)(H2,47,48,49)(H2,50,51,52)
InChIKey
UYVPXANKULGARL-UHFFFAOYSA-N
Compound name
2-[[2-[[6-[[1-[(1-carboxy-2-phosphonoethyl)amino]-1-oxo-3-phosphonopropan-2-yl]carbamoyl]-1-methylbenzimidazol-2-yl]-difluoromethyl]-3H-benzimidazole-5-carbonyl]amino]-3-phosphonopropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

839.093 Da
Monoisotopic Mass

-5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 840.10028 246.5
[M+Na]+ 862.08222 251.0
[M-H]- 838.08572 249.0
[M+NH4]+ 857.12682 248.4
[M+K]+ 878.05616 244.3
[M+H-H2O]+ 822.09026 226.0
[M+HCOO]- 884.09120 249.7
[M+CH3COO]- 898.10685 253.1
[M+Na-2H]- 860.06767 251.7
[M]+ 839.09245 257.9
[M]- 839.09355 257.9
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.