CID 5277212

L-prolinamide, n-[(1,1-dimethylethoxy)carbonyl]-l-valyl-n-[1-[[(cyclopropylsulfonyl)amino]carbonyl]spiro[2.3]hex-1-yl]-4-[(2-methoxy-7-phenyl-4-quinolinyl)oxy]-, (4r)-

Structural Information

Molecular Formula
C41H51N5O9S
SMILES
CC(C)[C@@H](C(=O)N1C[C@@H](C[C@H]1C(=O)NC2(CC23CCC3)C(=O)NS(=O)(=O)C4CC4)OC5=CC(=NC6=C5C=CC(=C6)C7=CC=CC=C7)OC)NC(=O)OC(C)(C)C
InChI
InChI=1S/C41H51N5O9S/c1-24(2)34(43-38(50)55-39(3,4)5)36(48)46-22-27(54-32-21-33(53-6)42-30-19-26(13-16-29(30)32)25-11-8-7-9-12-25)20-31(46)35(47)44-41(23-40(41)17-10-18-40)37(49)45-56(51,52)28-14-15-28/h7-9,11-13,16,19,21,24,27-28,31,34H,10,14-15,17-18,20,22-23H2,1-6H3,(H,43,50)(H,44,47)(H,45,49)/t27-,31+,34+,41?/m1/s1
InChIKey
DYQOJMARSBXDFK-XAZZBKMPSA-N
Compound name
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[2-(cyclopropylsulfonylcarbamoyl)spiro[2.3]hexan-2-yl]carbamoyl]-4-(2-methoxy-7-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

789.34076 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 790.34804 253.4
[M+Na]+ 812.32998 245.9
[M-H]- 788.33348 261.0
[M+NH4]+ 807.37458 237.2
[M+K]+ 828.30392 251.4
[M+H-H2O]+ 772.33802 246.6
[M+HCOO]- 834.33896 253.1
[M+CH3COO]- 848.35461 288.1
[M+Na-2H]- 810.31543 260.1
[M]+ 789.34021 266.7
[M]- 789.34131 266.7
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.