CID 16076879

Schembl12055011

Structural Information

Molecular Formula
C35H46ClN5O9S
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)Cl)OC)NC(=O)OC(C)(C)C
InChI
InChI=1S/C35H46ClN5O9S/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
UKSUAYICNBXVOU-MLJCCNOUSA-N
Compound name
tert-butyl N-[(2S)-1-[(2S,4R)-4-(7-chloro-6-methoxyisoquinolin-1-yl)oxy-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

747.27045 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 748.27773 241.5
[M+Na]+ 770.25967 239.5
[M-H]- 746.26317 248.2
[M+NH4]+ 765.30427 232.1
[M+K]+ 786.23361 237.6
[M+H-H2O]+ 730.26771 241.4
[M+HCOO]- 792.26865 240.6
[M+CH3COO]- 806.28430 281.8
[M+Na-2H]- 768.24512 233.8
[M]+ 747.26990 253.9
[M]- 747.27100 253.9
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

patents stripe