CID 501498

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

Structural Information

Molecular Formula
C46H54N6O10S
SMILES
CC(=O)NC1=CC=C(C=C1)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/C46H54N6O10S/c1-10-29-25-46(29,42(56)51-63(58,59)33-19-16-30(17-20-33)47-27(2)53)50-40(54)37-23-32(26-52(37)41(55)39(44(3,4)5)49-43(57)62-45(6,7)8)61-38-24-35(28-14-12-11-13-15-28)48-36-22-31(60-9)18-21-34(36)38/h10-22,24,29,32,37,39H,1,23,25-26H2,2-9H3,(H,47,53)(H,49,57)(H,50,54)(H,51,56)/t29?,32-,37+,39-,46?/m1/s1
InChIKey
HYBOQIKMJOSISV-RLMQAZKZSA-N
Compound name
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[1-[(4-acetamidophenyl)sulfonylcarbamoyl]-2-ethenylcyclopropyl]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

1
References

0
Patents

882.3622 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 883.36948 256.0
[M+Na]+ 905.35142 267.5
[M-H]- 881.35492 260.3
[M+NH4]+ 900.39602 261.5
[M+K]+ 921.32536 252.4
[M+H-H2O]+ 865.35946 233.4
[M+HCOO]- 927.36040 262.6
[M+CH3COO]- 941.37605 313.2
[M+Na-2H]- 903.33687 280.1
[M]+ 882.36165 292.2
[M]- 882.36275 292.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.