CID 5277214

Cyclopentyl 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
C41H51N5O9S
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)OC4CCCC4)OC5=CC(=NC6=C5C=CC(=C6)OC)C7=CC=CC=C7
InChI
InChI=1S/C41H51N5O9S/c1-5-26-22-41(26,39(49)45-56(51,52)30-16-17-30)44-37(47)34-20-29(23-46(34)38(48)36(24(2)3)43-40(50)55-27-13-9-10-14-27)54-35-21-32(25-11-7-6-8-12-25)42-33-19-28(53-4)15-18-31(33)35/h6-8,11-12,15,18-19,21,24,26-27,29-30,34,36H,5,9-10,13-14,16-17,20,22-23H2,1-4H3,(H,43,50)(H,44,47)(H,45,49)/t26-,29-,34+,36+,41-/m1/s1
InChIKey
GVWSBFNHXFSFRM-TWFJGICASA-N
Compound name
cyclopentyl 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

789.34076 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 790.34804 237.8
[M+Na]+ 812.32998 250.3
[M-H]- 788.33348 242.3
[M+NH4]+ 807.37458 244.0
[M+K]+ 828.30392 233.0
[M+H-H2O]+ 772.33802 237.5
[M+HCOO]- 834.33896 245.5
[M+CH3COO]- 848.35461 288.5
[M+Na-2H]- 810.31543 257.3
[M]+ 789.34021 266.2
[M]- 789.34131 266.2
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.