CID 5277229

L-prolinamide, n-[(1,1-dimethylethoxy)carbonyl]-3-methyl-l-valyl-n-[(1s,2r)-2-ethenyl-1-[[[(1-ethylcyclopropyl)sulfonyl]amino]carbonyl]cyclopropyl]-4-[(7-methoxy-2-phenyl-4-quinolinyl)oxy]-, (4r)-

Structural Information

Molecular Formula
C43H55N5O9S
SMILES
CCC1(CC1)S(=O)(=O)NC(=O)[C@@]2(C[C@@H]2C=C)NC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H](C(C)(C)C)NC(=O)OC(C)(C)C)OC4=CC(=NC5=C4C=CC(=C5)OC)C6=CC=CC=C6
InChI
InChI=1S/C43H55N5O9S/c1-10-27-24-43(27,38(51)47-58(53,54)42(11-2)19-20-42)46-36(49)33-22-29(25-48(33)37(50)35(40(3,4)5)45-39(52)57-41(6,7)8)56-34-23-31(26-15-13-12-14-16-26)44-32-21-28(55-9)17-18-30(32)34/h10,12-18,21,23,27,29,33,35H,1,11,19-20,22,24-25H2,2-9H3,(H,45,52)(H,46,49)(H,47,51)/t27-,29+,33-,35+,43-/m0/s1
InChIKey
RWPYRRFPBSGQCE-MYYXFOPCSA-N
Compound name
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1S,2R)-2-ethenyl-1-[(1-ethylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]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

817.3721 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 818.37938 235.2
[M+Na]+ 840.36132 247.9
[M-H]- 816.36482 238.5
[M+NH4]+ 835.40592 240.3
[M+K]+ 856.33526 232.3
[M+H-H2O]+ 800.36936 214.4
[M+HCOO]- 862.37030 242.0
[M+CH3COO]- 876.38595 293.3
[M+Na-2H]- 838.34677 256.3
[M]+ 817.37155 261.8
[M]- 817.37265 261.8
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.