CID 5277166

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

Structural Information

Molecular Formula
C41H53N5O9S
SMILES
CC(C)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)C(C)C)OC3=CC(=NC4=C3C=CC(=C4)OC)C5=CC=CC=C5)NC(=O)OC(C)(C)C
InChI
InChI=1S/C41H53N5O9S/c1-10-27-22-41(27,38(49)45-56(51,52)25(4)5)44-36(47)34-20-29(23-46(34)37(48)33(18-24(2)3)43-39(50)55-40(6,7)8)54-35-21-31(26-14-12-11-13-15-26)42-32-19-28(53-9)16-17-30(32)35/h10-17,19,21,24-25,27,29,33-34H,1,18,20,22-23H2,2-9H3,(H,43,50)(H,44,47)(H,45,49)/t27-,29-,33+,34+,41-/m1/s1
InChIKey
VISWQMTVARHABJ-IXKCDPLLSA-N
Compound name
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-2-ethenyl-1-(propan-2-ylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

791.3564 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 792.36368 241.6
[M+Na]+ 814.34562 252.0
[M-H]- 790.34912 245.1
[M+NH4]+ 809.39022 246.6
[M+K]+ 830.31956 237.3
[M+H-H2O]+ 774.35366 220.2
[M+HCOO]- 836.35460 248.1
[M+CH3COO]- 850.37025 298.3
[M+Na-2H]- 812.33107 264.7
[M]+ 791.35585 275.5
[M]- 791.35695 275.5
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.