CID 5277223

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

Structural Information

Molecular Formula
C45H58N6O10S
SMILES
CCCNC(=O)C1(CC1)S(=O)(=O)NC(=O)C2(CC2C=C)NC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H](C(C)(C)C)NC(=O)OC(C)(C)C)OC4=CC(=NC5=C4C=CC(=C5)OC)C6=CC=CC=C6
InChI
InChI=1S/C45H58N6O10S/c1-10-21-46-39(54)44(19-20-44)62(57,58)50-40(55)45(25-28(45)11-2)49-37(52)34-23-30(26-51(34)38(53)36(42(3,4)5)48-41(56)61-43(6,7)8)60-35-24-32(27-15-13-12-14-16-27)47-33-22-29(59-9)17-18-31(33)35/h11-18,22,24,28,30,34,36H,2,10,19-21,23,25-26H2,1,3-9H3,(H,46,54)(H,48,56)(H,49,52)(H,50,55)/t28?,30-,34+,36-,45?/m1/s1
InChIKey
IXMMWYGSHOQYCE-LDQPNZDQSA-N
Compound name
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[2-ethenyl-1-[[1-(propylcarbamoyl)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

874.3935 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 875.40078 243.6
[M+Na]+ 897.38272 255.3
[M-H]- 873.38622 247.3
[M+NH4]+ 892.42732 248.6
[M+K]+ 913.35666 240.5
[M+H-H2O]+ 857.39076 222.3
[M+HCOO]- 919.39170 250.0
[M+CH3COO]- 933.40735 303.1
[M+Na-2H]- 895.36817 266.7
[M]+ 874.39295 271.8
[M]- 874.39405 271.8
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.