CID 56935739

Deldeprevir

Structural Information

Molecular Formula
C45H56F2N6O8S2
SMILES
CC1=C(C=CC2=C1N=C(C=C2O[C@@H]3C[C@H]4C(=O)N[C@@]5(C[C@H]5/C=C\CCCCC[C@@H](C(=O)N4C3)CC(=O)N6CCCC(C6)(F)F)C(=O)NS(=O)(=O)C7CC7)C8=NC(=CS8)C(C)C)OC
InChI
InChI=1S/C45H56F2N6O8S2/c1-26(2)34-24-62-41(49-34)33-21-37(32-15-16-36(60-4)27(3)39(32)48-33)61-30-20-35-40(55)50-45(43(57)51-63(58,59)31-13-14-31)22-29(45)12-9-7-5-6-8-11-28(42(56)53(35)23-30)19-38(54)52-18-10-17-44(46,47)25-52/h9,12,15-16,21,24,26,28-31,35H,5-8,10-11,13-14,17-20,22-23,25H2,1-4H3,(H,50,55)(H,51,57)/b12-9-/t28-,29-,30-,35+,45-/m1/s1
InChIKey
UDMJANYPQWEDFT-ZAWFUYGJSA-N
Compound name
(1S,4R,6S,7Z,14R,18R)-N-cyclopropylsulfonyl-14-[2-(3,3-difluoropiperidin-1-yl)-2-oxoethyl]-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

900
Patents

910.35693 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 911.36421 252.7
[M+Na]+ 933.34615 267.1
[M-H]- 909.34965 251.6
[M+NH4]+ 928.39075 256.2
[M+K]+ 949.32009 247.1
[M+H-H2O]+ 893.35419 227.7
[M+HCOO]- 955.35513 257.5
[M+CH3COO]- 969.37078 260.4
[M+Na-2H]- 931.33160 259.2
[M]+ 910.35638 274.5
[M]- 910.35748 274.5
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

patents stripe