CID 5277234

L-prolinamide, n-[(1,1-dimethylethoxy)carbonyl]-3-methyl-l-valyl-n-[(1s,2r)-1-[[[[1-(9-decenyl)cyclopropyl]sulfonyl]amino]carbonyl]-2-ethenylcyclopropyl]-4-[(7-methoxy-2-phenyl-4-quinolinyl)oxy]-, (4r)-

Structural Information

Molecular Formula
C51H69N5O9S
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)CCCCCCCCC=C)OC4=CC(=NC5=C4C=CC(=C5)OC)C6=CC=CC=C6)NC(=O)OC(C)(C)C
InChI
InChI=1S/C51H69N5O9S/c1-10-12-13-14-15-16-17-21-26-50(27-28-50)66(61,62)55-46(59)51(32-35(51)11-2)54-44(57)41-30-37(33-56(41)45(58)43(48(3,4)5)53-47(60)65-49(6,7)8)64-42-31-39(34-22-19-18-20-23-34)52-40-29-36(63-9)24-25-38(40)42/h10-11,18-20,22-25,29,31,35,37,41,43H,1-2,12-17,21,26-28,30,32-33H2,3-9H3,(H,53,60)(H,54,57)(H,55,59)/t35-,37+,41-,43+,51-/m0/s1
InChIKey
SUABTIVAAPAWGL-VGDHMQDFSA-N
Compound name
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1S,2R)-1-[(1-dec-9-enylcyclopropyl)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

927.4816 Da
Monoisotopic Mass

10.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 928.48888 252.5
[M+Na]+ 950.47082 265.1
[M-H]- 926.47432 255.9
[M+NH4]+ 945.51542 257.4
[M+K]+ 966.44476 248.6
[M+H-H2O]+ 910.47886 231.1
[M+HCOO]- 972.47980 258.8
[M+CH3COO]- 986.49545 309.3
[M+Na-2H]- 948.45627 274.0
[M]+ 927.48105 279.1
[M]- 927.48215 279.1
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.