CID 5277181

L-prolinamide, n-[(1,1-dimethylethoxy)carbonyl]-3-methyl-l-valyl-n-[2-ethenyl-1-[[[[2,4,6-tris(1-methylethyl)phenyl]sulfonyl]amino]carbonyl]cyclopropyl]-4-[(7-methoxy-2-phenyl-4-quinolinyl)oxy]-, (4r)-

Structural Information

Molecular Formula
C53H69N5O9S
SMILES
CC(C)C1=CC(=C(C(=C1)C(C)C)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(C)C
InChI
InChI=1S/C53H69N5O9S/c1-15-35-28-53(35,49(61)57-68(63,64)45-39(31(4)5)23-34(30(2)3)24-40(45)32(6)7)56-47(59)43-26-37(29-58(43)48(60)46(51(8,9)10)55-50(62)67-52(11,12)13)66-44-27-41(33-19-17-16-18-20-33)54-42-25-36(65-14)21-22-38(42)44/h15-25,27,30-32,35,37,43,46H,1,26,28-29H2,2-14H3,(H,55,62)(H,56,59)(H,57,61)/t35-,37-,43+,46-,53-/m1/s1
InChIKey
SZTPYDGIJRZMMZ-IORBHHSBSA-N
Compound name
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-2-ethenyl-1-[[2,4,6-tri(propan-2-yl)phenyl]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

951.4816 Da
Monoisotopic Mass

10.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 952.48888 266.9
[M+Na]+ 974.47082 279.8
[M-H]- 950.47432 273.7
[M+NH4]+ 969.51542 273.5
[M+K]+ 990.44476 261.3
[M+H-H2O]+ 934.47886 244.7
[M+HCOO]- 996.47980 274.4
[M+CH3COO]- 1010.4955 327.2
[M+Na-2H]- 972.45627 293.4
[M]+ 951.48105 308.2
[M]- 951.48215 308.2
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.