CID 5277222

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

Structural Information

Molecular Formula
C45H57N5O9S
SMILES
CC(C)(C)[C@@H](C(=O)N1C[C@@H](C[C@H]1C(=O)NC2(CC2C=C)C(=O)NS(=O)(=O)C3(CC3)CC4CC4)OC5=CC(=NC6=C5C=CC(=C6)OC)C7=CC=CC=C7)NC(=O)OC(C)(C)C
InChI
InChI=1S/C45H57N5O9S/c1-9-29-25-45(29,40(53)49-60(55,56)44(19-20-44)24-27-15-16-27)48-38(51)35-22-31(26-50(35)39(52)37(42(2,3)4)47-41(54)59-43(5,6)7)58-36-23-33(28-13-11-10-12-14-28)46-34-21-30(57-8)17-18-32(34)36/h9-14,17-18,21,23,27,29,31,35,37H,1,15-16,19-20,22,24-26H2,2-8H3,(H,47,54)(H,48,51)(H,49,53)/t29?,31-,35+,37-,45?/m1/s1
InChIKey
NJMYJNVROQJRBR-ZTALBCAHSA-N
Compound name
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[1-[[1-(cyclopropylmethyl)cyclopropyl]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

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 242.6
[M+Na]+ 866.37692 254.6
[M-H]- 842.38042 245.7
[M+NH4]+ 861.42152 247.2
[M+K]+ 882.35086 241.4
[M+H-H2O]+ 826.38496 224.1
[M+HCOO]- 888.38590 248.8
[M+CH3COO]- 902.40155 287.2
[M+Na-2H]- 864.36237 260.8
[M]+ 843.38715 263.9
[M]- 843.38825 263.9
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.