CID 24765256

Vaniprevir

Structural Information

Molecular Formula
C38H55N5O9S
SMILES
CC[C@@H]1C[C@@]1(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]3C[C@@H]4CN3C(=O)[C@@H](NC(=O)OCC(CCCCC5=C6CN(CC6=CC=C5)C(=O)O4)(C)C)C(C)(C)C
InChI
InChI=1S/C38H55N5O9S/c1-7-25-18-38(25,33(46)41-53(49,50)27-14-15-27)40-31(44)29-17-26-20-43(29)32(45)30(36(2,3)4)39-34(47)51-22-37(5,6)16-9-8-11-23-12-10-13-24-19-42(21-28(23)24)35(48)52-26/h10,12-13,25-27,29-30H,7-9,11,14-22H2,1-6H3,(H,39,47)(H,40,44)(H,41,46)/t25-,26-,29+,30-,38-/m1/s1
InChIKey
KUQWGLQLLVFLSM-ONAXAZCASA-N
Compound name
(1R,21S,24S)-21-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-triene-24-carboxamide
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

48
References

121
Patents

757.3721 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 758.37938 238.6
[M+Na]+ 780.36132 248.0
[M-H]- 756.36482 236.2
[M+NH4]+ 775.40592 240.4
[M+K]+ 796.33526 235.0
[M+H-H2O]+ 740.36936 216.1
[M+HCOO]- 802.37030 242.1
[M+CH3COO]- 816.38595 245.5
[M+Na-2H]- 778.34677 248.1
[M]+ 757.37155 249.9
[M]- 757.37265 249.9
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

patents stripe