CID 501003

(bis-benzyloxy-phosphoryl)-({1-[2-(1-{6-[(bis-benzyloxy-phosphoryl)-carboxy-ethylcarbamoyl]-1h-benzoimidazol-2-yl}-1,1-difluoro-methyl)-3-methyl-3h-benzoimidazol-5-yl]-methanoyl}-amino)-propionic acid

Structural Information

Molecular Formula
C52H48F2N6O12P2
SMILES
CN1C2=C(C=CC(=C2)C(=O)NC(CP(=O)(OCC3=CC=CC=C3)OCC4=CC=CC=C4)C(=O)O)N=C1C(C5=NC6=C(N5)C=C(C=C6)C(=O)NC(CP(=O)(OCC7=CC=CC=C7)OCC8=CC=CC=C8)C(=O)O)(F)F
InChI
InChI=1S/C52H48F2N6O12P2/c1-60-45-27-39(47(62)56-44(49(65)66)33-74(68,71-30-36-18-10-4-11-19-36)72-31-37-20-12-5-13-21-37)23-25-41(45)59-51(60)52(53,54)50-57-40-24-22-38(26-42(40)58-50)46(61)55-43(48(63)64)32-73(67,69-28-34-14-6-2-7-15-34)70-29-35-16-8-3-9-17-35/h2-27,43-44H,28-33H2,1H3,(H,55,61)(H,56,62)(H,57,58)(H,63,64)(H,65,66)
InChIKey
AVWOXLDVRVNNEM-UHFFFAOYSA-N
Compound name
3-bis(phenylmethoxy)phosphoryl-2-[[2-[[6-[[2-bis(phenylmethoxy)phosphoryl-1-carboxyethyl]carbamoyl]-1-methylbenzimidazol-2-yl]-difluoromethyl]-3H-benzimidazole-5-carbonyl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1048.2773 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1049.2846 274.6
[M+Na]+ 1071.2665 287.1
[M-H]- 1047.2700 279.9
[M+NH4]+ 1066.3111 280.2
[M+K]+ 1087.2405 273.1
[M+H-H2O]+ 1031.2746 251.2
[M+HCOO]- 1093.2755 280.8
[M+CH3COO]- 1107.2912 283.4
[M+Na-2H]- 1069.2520 281.5
[M]+ 1048.2768 308.7
[M]- 1048.2778 308.7
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.