CID 5277191

L-prolinamide, n-[(1,1-dimethylethoxy)carbonyl]-l-leucyl-n-[2-ethenyl-1-[[[(trifluoromethyl)sulfonyl]amino]carbonyl]cyclopropyl]-4-[(7-methoxy-2-phenyl-4-quinolinyl)oxy]-, (4r)-

Structural Information

Molecular Formula
C39H46F3N5O9S
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)C(F)(F)F)OC3=CC(=NC4=C3C=CC(=C4)OC)C5=CC=CC=C5)NC(=O)OC(C)(C)C
InChI
InChI=1S/C39H46F3N5O9S/c1-8-24-20-38(24,35(50)46-57(52,53)39(40,41)42)45-33(48)31-18-26(21-47(31)34(49)30(16-22(2)3)44-36(51)56-37(4,5)6)55-32-19-28(23-12-10-9-11-13-23)43-29-17-25(54-7)14-15-27(29)32/h8-15,17,19,22,24,26,30-31H,1,16,18,20-21H2,2-7H3,(H,44,51)(H,45,48)(H,46,50)/t24-,26-,30+,31+,38-/m1/s1
InChIKey
VNSRLLXECMQXHW-JRZAPRAMSA-N
Compound name
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-2-ethenyl-1-(trifluoromethylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

817.2968 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 818.30408 245.8
[M+Na]+ 840.28602 256.8
[M-H]- 816.28952 249.0
[M+NH4]+ 835.33062 250.7
[M+K]+ 856.25996 241.4
[M+H-H2O]+ 800.29406 224.4
[M+HCOO]- 862.29500 252.2
[M+CH3COO]- 876.31065 298.5
[M+Na-2H]- 838.27147 267.5
[M]+ 817.29625 277.3
[M]- 817.29735 277.3
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.