CID 5277192

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

Structural Information

Molecular Formula
C39H49N5O9S
SMILES
CC(C)(C)[C@@H](C(=O)N1C[C@@H](C[C@H]1C(=O)NC2(CC2C=C)C(=O)NS(=O)(=O)C)OC3=CC(=NC4=C3C=CC(=C4)OC)C5=CC=CC=C5)NC(=O)OC(C)(C)C
InChI
InChI=1S/C39H49N5O9S/c1-10-24-21-39(24,35(47)43-54(9,49)50)42-33(45)30-19-26(22-44(30)34(46)32(37(2,3)4)41-36(48)53-38(5,6)7)52-31-20-28(23-14-12-11-13-15-23)40-29-18-25(51-8)16-17-27(29)31/h10-18,20,24,26,30,32H,1,19,21-22H2,2-9H3,(H,41,48)(H,42,45)(H,43,47)/t24?,26-,30+,32-,39?/m1/s1
InChIKey
DOQWGIRGBFSRIV-XNISKSKISA-N
Compound name
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[2-ethenyl-1-(methylsulfonylcarbamoyl)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

2
Patents

763.3251 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 764.33238 235.1
[M+Na]+ 786.31432 246.3
[M-H]- 762.31782 237.6
[M+NH4]+ 781.35892 239.9
[M+K]+ 802.28826 231.4
[M+H-H2O]+ 746.32236 255.7
[M+HCOO]- 808.32330 241.6
[M+CH3COO]- 822.33895 291.5
[M+Na-2H]- 784.29977 256.2
[M]+ 763.32455 265.0
[M]- 763.32565 265.0
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

patents stripe