CID 5280101

(4-methoxyphenyl) n-[(1s)-1-[(2s,4r)-2-[[(1r,2s)-1-(cyclopropylsulfonylcarbamoyl)-2-vinyl-cyclopropyl]carbamoyl]-4-[(7-methoxy-2-phenyl-4-quinolyl)oxy]pyrrolidine-1-carbonyl]-2,2-dimethyl-propyl]carbamate

Structural Information

Molecular Formula
C44H49N5O10S
SMILES
CC(C)(C)[C@@H](C(=O)N1C[C@@H](C[C@H]1C(=O)N[C@@]2(C[C@H]2C=C)C(=O)NS(=O)(=O)C3CC3)OC4=CC(=NC5=C4C=CC(=C5)OC)C6=CC=CC=C6)NC(=O)OC7=CC=C(C=C7)OC
InChI
InChI=1S/C44H49N5O10S/c1-7-27-24-44(27,41(52)48-60(54,55)32-18-19-32)47-39(50)36-22-31(58-37-23-34(26-11-9-8-10-12-26)45-35-21-30(57-6)17-20-33(35)37)25-49(36)40(51)38(43(2,3)4)46-42(53)59-29-15-13-28(56-5)14-16-29/h7-17,20-21,23,27,31-32,36,38H,1,18-19,22,24-25H2,2-6H3,(H,46,53)(H,47,50)(H,48,52)/t27-,31-,36+,38-,44-/m1/s1
InChIKey
SCCICPIXAYPYJP-YPEQSIQHSA-N
Compound name
(4-methoxyphenyl) N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

839.32 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 840.32728 243.3
[M+Na]+ 862.30922 255.9
[M-H]- 838.31272 246.7
[M+NH4]+ 857.35382 248.6
[M+K]+ 878.28316 241.9
[M+H-H2O]+ 822.31726 222.0
[M+HCOO]- 884.31820 250.0
[M+CH3COO]- 898.33385 296.3
[M+Na-2H]- 860.29467 263.7
[M]+ 839.31945 272.4
[M]- 839.32055 272.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.