CID 5277238

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

Structural Information

Molecular Formula
C45H59N5O10S
SMILES
CC(C)OCC1(CC1)S(=O)(=O)NC(=O)[C@@]2(C[C@@H]2C=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/C45H59N5O10S/c1-11-29-24-45(29,40(53)49-61(55,56)44(19-20-44)26-58-27(2)3)48-38(51)35-22-31(25-50(35)39(52)37(42(4,5)6)47-41(54)60-43(7,8)9)59-36-23-33(28-15-13-12-14-16-28)46-34-21-30(57-10)17-18-32(34)36/h11-18,21,23,27,29,31,35,37H,1,19-20,22,24-26H2,2-10H3,(H,47,54)(H,48,51)(H,49,53)/t29-,31+,35-,37+,45-/m0/s1
InChIKey
GMXODNOSYKJLJN-JZIRIHDTSA-N
Compound name
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1S,2R)-2-ethenyl-1-[[1-(propan-2-yloxymethyl)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

861.39825 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 862.40553 240.6
[M+Na]+ 884.38747 252.8
[M-H]- 860.39097 244.5
[M+NH4]+ 879.43207 245.7
[M+K]+ 900.36141 236.9
[M+H-H2O]+ 844.39551 219.5
[M+HCOO]- 906.39645 247.2
[M+CH3COO]- 920.41210 299.6
[M+Na-2H]- 882.37292 262.4
[M]+ 861.39770 268.1
[M]- 861.39880 268.1
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.