CID 5277213

L-prolinamide, n-[(1,1-dimethylethoxy)carbonyl]-3-methyl-l-valyl-n-[1-[[(cyclopropylsulfonyl)amino]carbonyl]spiro[2.2]pent-1-yl]-4-[(2-methoxy-7-phenyl-4-quinolinyl)oxy]-, (4r)-

Structural Information

Molecular Formula
C41H51N5O9S
SMILES
CC(C)(C)[C@@H](C(=O)N1C[C@@H](C[C@H]1C(=O)NC2(CC23CC3)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/c1-38(2,3)33(43-37(50)55-39(4,5)6)35(48)46-22-26(54-31-21-32(53-7)42-29-19-25(13-16-28(29)31)24-11-9-8-10-12-24)20-30(46)34(47)44-41(23-40(41)17-18-40)36(49)45-56(51,52)27-14-15-27/h8-13,16,19,21,26-27,30,33H,14-15,17-18,20,22-23H2,1-7H3,(H,43,50)(H,44,47)(H,45,49)/t26-,30+,33-,41?/m1/s1
InChIKey
BOYOAWRBPXNWTM-FEZZZIAOSA-N
Compound name
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[2-(cyclopropylsulfonylcarbamoyl)spiro[2.2]pentan-2-yl]carbamoyl]-4-(2-methoxy-7-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

789.34076 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 790.34804 236.6
[M+Na]+ 812.32998 248.5
[M-H]- 788.33348 239.4
[M+NH4]+ 807.37458 241.1
[M+K]+ 828.30392 231.5
[M+H-H2O]+ 772.33802 236.8
[M+HCOO]- 834.33896 242.8
[M+CH3COO]- 848.35461 280.2
[M+Na-2H]- 810.31543 254.1
[M]+ 789.34021 257.4
[M]- 789.34131 257.4
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.