CID 16076896

Schembl12773861

Structural Information

Molecular Formula
C35H46FN5O9S
SMILES
CC(C)(C)[C@@H](C(=O)N1C[C@@H](C[C@H]1C(=O)N[C@@]2(C[C@H]2C=C)C(=O)NS(=O)(=O)C3CC3)OC4=NC=CC5=CC(=C(C=C54)F)OC)NC(=O)OC(C)(C)C
InChI
InChI=1S/C35H46FN5O9S/c1-9-20-17-35(20,31(44)40-51(46,47)22-10-11-22)39-28(42)25-15-21(49-29-23-16-24(36)26(48-8)14-19(23)12-13-37-29)18-41(25)30(43)27(33(2,3)4)38-32(45)50-34(5,6)7/h9,12-14,16,20-22,25,27H,1,10-11,15,17-18H2,2-8H3,(H,38,45)(H,39,42)(H,40,44)/t20-,21-,25+,27-,35-/m1/s1
InChIKey
ZLXRUGHUXWHIMC-MLJCCNOUSA-N
Compound name
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-fluoro-6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

731.30005 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 732.30733 241.5
[M+Na]+ 754.28927 239.4
[M-H]- 730.29277 246.9
[M+NH4]+ 749.33387 231.7
[M+K]+ 770.26321 237.6
[M+H-H2O]+ 714.29731 240.0
[M+HCOO]- 776.29825 243.1
[M+CH3COO]- 790.31390 281.4
[M+Na-2H]- 752.27472 244.7
[M]+ 731.29950 251.2
[M]- 731.30060 251.2
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.