CID 25167947

Vedroprevir

Structural Information

Molecular Formula
C45H60ClN7O9S
SMILES
CC[C@@H]1C[C@@]1(C(=O)O)NC(=O)[C@@H]2C[C@H](CN2C(=O)[C@H](C(C)(C)C)NC(=O)OC3C[C@H]4C[C@H]4C3)OC5=CC(=NC6=C5C=CC(=C6Cl)OCCN7CCOCC7)C8=CSC(=N8)NC(C)C
InChI
InChI=1S/C45H60ClN7O9S/c1-7-27-21-45(27,41(56)57)51-39(54)33-19-29(22-53(33)40(55)38(44(4,5)6)50-43(58)62-28-17-25-16-26(25)18-28)61-35-20-31(32-23-63-42(49-32)47-24(2)3)48-37-30(35)8-9-34(36(37)46)60-15-12-52-10-13-59-14-11-52/h8-9,20,23-29,33,38H,7,10-19,21-22H2,1-6H3,(H,47,49)(H,50,58)(H,51,54)(H,56,57)/t25-,26+,27-,28?,29-,33+,38-,45-/m1/s1
InChIKey
OTXAMWFYPMNDME-OPUYQWCOSA-N
Compound name
(1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

18
References

422
Patents

909.38617 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 910.39345 284.8
[M+Na]+ 932.37539 289.4
[M+NH4]+ 927.41999 287.7
[M+K]+ 948.34933 287.9
[M-H]- 908.37889 283.7
[M+Na-2H]- 930.36084 292.9
[M]+ 909.38562 286.6
[M]- 909.38672 286.6
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

patents stripe