CID 5280055

Isopropyl 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
C39H49N5O9S
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)OC(C)C)OC4=CC(=NC5=C4C=CC(=C5)OC)C6=CC=CC=C6
InChI
InChI=1S/C39H49N5O9S/c1-7-25-20-39(25,37(47)43-54(49,50)28-14-15-28)42-35(45)32-18-27(21-44(32)36(46)34(22(2)3)41-38(48)52-23(4)5)53-33-19-30(24-11-9-8-10-12-24)40-31-17-26(51-6)13-16-29(31)33/h8-13,16-17,19,22-23,25,27-28,32,34H,7,14-15,18,20-21H2,1-6H3,(H,41,48)(H,42,45)(H,43,47)/t25-,27-,32+,34+,39-/m1/s1
InChIKey
NSCYUAPXSQPEED-BWRDIQBRSA-N
Compound name
propan-2-yl 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

763.3251 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 764.33238 242.8
[M+Na]+ 786.31432 239.1
[M-H]- 762.31782 251.3
[M+NH4]+ 781.35892 231.2
[M+K]+ 802.28826 238.5
[M+H-H2O]+ 746.32236 240.7
[M+HCOO]- 808.32330 246.8
[M+CH3COO]- 822.33895 287.7
[M+Na-2H]- 784.29977 255.9
[M]+ 763.32455 263.6
[M]- 763.32565 263.6
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.