CID 5277235

L-prolinamide, n-[(1,1-dimethylethoxy)carbonyl]-3-methyl-l-valyl-n-[(1s,2r)-2-ethenyl-1-[[[[1-(8-nonenyl)cyclopropyl]sulfonyl]amino]carbonyl]cyclopropyl]-4-[(7-methoxy-2-phenyl-4-quinolinyl)oxy]-, (4r)-

Structural Information

Molecular Formula
C50H67N5O9S
SMILES
CC(C)(C)[C@@H](C(=O)N1C[C@@H](C[C@H]1C(=O)N[C@]2(C[C@@H]2C=C)C(=O)NS(=O)(=O)C3(CC3)CCCCCCCC=C)OC4=CC(=NC5=C4C=CC(=C5)OC)C6=CC=CC=C6)NC(=O)OC(C)(C)C
InChI
InChI=1S/C50H67N5O9S/c1-10-12-13-14-15-16-20-25-49(26-27-49)65(60,61)54-45(58)50(31-34(50)11-2)53-43(56)40-29-36(32-55(40)44(57)42(47(3,4)5)52-46(59)64-48(6,7)8)63-41-30-38(33-21-18-17-19-22-33)51-39-28-35(62-9)23-24-37(39)41/h10-11,17-19,21-24,28,30,34,36,40,42H,1-2,12-16,20,25-27,29,31-32H2,3-9H3,(H,52,59)(H,53,56)(H,54,58)/t34-,36+,40-,42+,50-/m0/s1
InChIKey
IKQYFANTSKKEIY-NGTQDVJXSA-N
Compound name
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1S,2R)-2-ethenyl-1-[(1-non-8-enylcyclopropyl)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

913.46594 Da
Monoisotopic Mass

9.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 914.47322 250.2
[M+Na]+ 936.45516 262.8
[M-H]- 912.45866 253.5
[M+NH4]+ 931.49976 255.1
[M+K]+ 952.42910 246.4
[M+H-H2O]+ 896.46320 228.9
[M+HCOO]- 958.46414 256.5
[M+CH3COO]- 972.47979 307.3
[M+Na-2H]- 934.44061 271.6
[M]+ 913.46539 276.8
[M]- 913.46649 276.8
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.