CID 5277282

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

Structural Information

Molecular Formula
C51H55N5O9S
SMILES
CC1=CC=C(C=C1)OC(=O)N[C@H](C(=O)N2C[C@@H](C[C@H]2C(=O)N[C@]3(CC3C=C)C(=O)NS(=O)(=O)C4(CC4)CC5=CC=CC=C5)OC6=CC(=NC7=C6C=CC(=C7)OC)C8=CC=CC=C8)C(C)(C)C
InChI
InChI=1S/C51H55N5O9S/c1-7-35-30-51(35,47(59)55-66(61,62)50(24-25-50)29-33-14-10-8-11-15-33)54-45(57)42-27-38(31-56(42)46(58)44(49(3,4)5)53-48(60)65-36-20-18-32(2)19-21-36)64-43-28-40(34-16-12-9-13-17-34)52-41-26-37(63-6)22-23-39(41)43/h7-23,26,28,35,38,42,44H,1,24-25,27,29-31H2,2-6H3,(H,53,60)(H,54,57)(H,55,59)/t35?,38-,42+,44-,51+/m1/s1
InChIKey
OTOBUKRMCQBJKE-WXYHESRVSA-N
Compound name
(4-methylphenyl) N-[(2S)-1-[(2S,4R)-2-[[(1S)-1-[(1-benzylcyclopropyl)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

913.3721 Da
Monoisotopic Mass

8.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 914.37938 252.2
[M+Na]+ 936.36132 266.4
[M-H]- 912.36482 257.0
[M+NH4]+ 931.40592 258.3
[M+K]+ 952.33526 250.4
[M+H-H2O]+ 896.36936 230.0
[M+HCOO]- 958.37030 259.6
[M+CH3COO]- 972.38595 304.8
[M+Na-2H]- 934.34677 273.4
[M]+ 913.37155 285.4
[M]- 913.37265 285.4
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.