CID 5277252

L-prolinamide, n-[(1,1-dimethylethoxy)carbonyl]-3-methyl-l-valyl-n-[(1s,2r)-2-ethenyl-1-[[[[1-[(5-methyl-3-isoxazolyl)methyl]cyclopropyl]sulfonyl]amino]carbonyl]cyclopropyl]-4-[(7-methoxy-2-phenyl-4-quinolinyl)oxy]-, (4r)-

Structural Information

Molecular Formula
C46H56N6O10S
SMILES
CC1=CC(=NO1)CC2(CC2)S(=O)(=O)NC(=O)[C@@]3(C[C@@H]3C=C)NC(=O)[C@@H]4C[C@H](CN4C(=O)[C@H](C(C)(C)C)NC(=O)OC(C)(C)C)OC5=CC(=NC6=C5C=CC(=C6)OC)C7=CC=CC=C7
InChI
InChI=1S/C46H56N6O10S/c1-10-29-24-46(29,41(55)51-63(57,58)45(18-19-45)25-30-20-27(2)62-50-30)49-39(53)36-22-32(26-52(36)40(54)38(43(3,4)5)48-42(56)61-44(6,7)8)60-37-23-34(28-14-12-11-13-15-28)47-35-21-31(59-9)16-17-33(35)37/h10-17,20-21,23,29,32,36,38H,1,18-19,22,24-26H2,2-9H3,(H,48,56)(H,49,53)(H,51,55)/t29-,32+,36-,38+,46-/m0/s1
InChIKey
HSTUEWQSOJDGDM-QKKIHXQWSA-N
Compound name
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1S,2R)-2-ethenyl-1-[[1-[(5-methyl-1,2-oxazol-3-yl)methyl]cyclopropyl]sulfonylcarbamoyl]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

0
Patents

884.37787 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 885.38515 243.3
[M+Na]+ 907.36709 256.4
[M-H]- 883.37059 247.2
[M+NH4]+ 902.41169 248.8
[M+K]+ 923.34103 242.9
[M+H-H2O]+ 867.37513 223.2
[M+HCOO]- 929.37607 250.2
[M+CH3COO]- 943.39172 253.3
[M+Na-2H]- 905.35254 260.3
[M]+ 884.37732 271.9
[M]- 884.37842 271.9
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.