CID 5277245

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

Structural Information

Molecular Formula
C45H57N5O9S
SMILES
CC(=CC1(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)C
InChI
InChI=1S/C45H57N5O9S/c1-11-29-25-45(29,40(53)49-60(55,56)44(19-20-44)24-27(2)3)48-38(51)35-22-31(26-50(35)39(52)37(42(4,5)6)47-41(54)59-43(7,8)9)58-36-23-33(28-15-13-12-14-16-28)46-34-21-30(57-10)17-18-32(34)36/h11-18,21,23-24,29,31,35,37H,1,19-20,22,25-26H2,2-10H3,(H,47,54)(H,48,51)(H,49,53)/t29-,31+,35-,37+,45-/m0/s1
InChIKey
LTPBDWWBRGQSHT-JZIRIHDTSA-N
Compound name
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1S,2R)-2-ethenyl-1-[[1-(2-methylprop-1-enyl)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

843.3877 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 844.39498 237.7
[M+Na]+ 866.37692 250.2
[M-H]- 842.38042 241.7
[M+NH4]+ 861.42152 243.0
[M+K]+ 882.35086 234.2
[M+H-H2O]+ 826.38496 216.6
[M+HCOO]- 888.38590 244.6
[M+CH3COO]- 902.40155 297.1
[M+Na-2H]- 864.36237 259.7
[M]+ 843.38715 266.1
[M]- 843.38825 266.1
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.