CID 5280057

Ethyl n-[(1s)-1-[(2s,4r)-2-[[(1r,2r)-1-(cyclopropylsulfonylcarbamoyl)-2-ethyl-cyclopropyl]carbamoyl]-4-[(7-methoxy-2-phenyl-4-quinolyl)oxy]pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamate

Structural Information

Molecular Formula
C38H47N5O9S
SMILES
CC[C@@H]1C[C@@]1(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H](C(C)C)NC(=O)OCC)OC4=CC(=NC5=C4C=CC(=C5)OC)C6=CC=CC=C6
InChI
InChI=1S/C38H47N5O9S/c1-6-24-20-38(24,36(46)42-53(48,49)27-14-15-27)41-34(44)31-18-26(21-43(31)35(45)33(22(3)4)40-37(47)51-7-2)52-32-19-29(23-11-9-8-10-12-23)39-30-17-25(50-5)13-16-28(30)32/h8-13,16-17,19,22,24,26-27,31,33H,6-7,14-15,18,20-21H2,1-5H3,(H,40,47)(H,41,44)(H,42,46)/t24-,26-,31+,33+,38-/m1/s1
InChIKey
SCCKFPVGTZXMSR-TVQHZHLLSA-N
Compound name
ethyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

749.30945 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 750.31673 243.0
[M+Na]+ 772.29867 240.0
[M-H]- 748.30217 251.6
[M+NH4]+ 767.34327 231.9
[M+K]+ 788.27261 238.8
[M+H-H2O]+ 732.30671 240.4
[M+HCOO]- 794.30765 247.9
[M+CH3COO]- 808.32330 284.9
[M+Na-2H]- 770.28412 252.9
[M]+ 749.30890 253.0
[M]- 749.31000 253.0
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.