CID 5277155

L-prolinamide, n-[(1,1-dimethylethoxy)carbonyl]-l-valyl-n-[2-ethyl-1-[[(methylsulfonyl)amino]carbonyl]cyclopropyl]-4-[(7-methoxy-2-phenyl-4-quinolinyl)oxy]-, (4r)-

Structural Information

Molecular Formula
C38H49N5O9S
SMILES
CC[C@@H]1C[C@@]1(C(=O)NS(=O)(=O)C)NC(=O)[C@@H]2C[C@H](CN2C(=O)[C@H](C(C)C)NC(=O)OC(C)(C)C)OC3=CC(=NC4=C3C=CC(=C4)OC)C5=CC=CC=C5
InChI
InChI=1S/C38H49N5O9S/c1-9-24-20-38(24,35(46)42-53(8,48)49)41-33(44)30-18-26(21-43(30)34(45)32(22(2)3)40-36(47)52-37(4,5)6)51-31-19-28(23-13-11-10-12-14-23)39-29-17-25(50-7)15-16-27(29)31/h10-17,19,22,24,26,30,32H,9,18,20-21H2,1-8H3,(H,40,47)(H,41,44)(H,42,46)/t24-,26-,30+,32+,38-/m1/s1
InChIKey
YDCANZVNOCVFCT-ICGSRJQCSA-N
Compound name
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2R)-2-ethyl-1-(methylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

751.3251 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 752.33238 257.0
[M+Na]+ 774.31432 254.8
[M-H]- 750.31782 265.1
[M+NH4]+ 769.35892 249.8
[M+K]+ 790.28826 254.8
[M+H-H2O]+ 734.32236 252.0
[M+HCOO]- 796.32330 261.5
[M+CH3COO]- 810.33895 290.6
[M+Na-2H]- 772.29977 257.8
[M]+ 751.32455 267.6
[M]- 751.32565 267.6
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.