CID 5277255

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

Structural Information

Molecular Formula
C42H53N5O10S
SMILES
CC(C)[C@@H](C(=O)N1C[C@@H](C[C@H]1C(=O)N[C@]2(C[C@@H]2C=C)C(=O)NS(=O)(=O)C3(CC3)COC)OC4=CC(=NC5=C4C=CC(=C5)OC)C6=CC=CC=C6)NC(=O)OC(C)(C)C
InChI
InChI=1S/C42H53N5O10S/c1-9-27-22-42(27,38(50)46-58(52,53)41(17-18-41)24-54-7)45-36(48)33-20-29(23-47(33)37(49)35(25(2)3)44-39(51)57-40(4,5)6)56-34-21-31(26-13-11-10-12-14-26)43-32-19-28(55-8)15-16-30(32)34/h9-16,19,21,25,27,29,33,35H,1,17-18,20,22-24H2,2-8H3,(H,44,51)(H,45,48)(H,46,50)/t27-,29+,33-,35-,42-/m0/s1
InChIKey
KQUKTGNCOTZYSP-WIZWCCKKSA-N
Compound name
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1S,2R)-2-ethenyl-1-[[1-(methoxymethyl)cyclopropyl]sulfonylcarbamoyl]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

819.3513 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 820.35858 236.0
[M+Na]+ 842.34052 247.7
[M-H]- 818.34402 239.3
[M+NH4]+ 837.38512 240.9
[M+K]+ 858.31446 232.9
[M+H-H2O]+ 802.34856 215.2
[M+HCOO]- 864.34950 242.5
[M+CH3COO]- 878.36515 293.8
[M+Na-2H]- 840.32597 257.5
[M]+ 819.35075 263.2
[M]- 819.35185 263.2
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.