CID 16076936

Schembl12054660

Structural Information

Molecular Formula
C35H44ClN5O8S
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=C5C=CC(=CC5=NC=C4)Cl)NC(=O)OC6CCCC6
InChI
InChI=1S/C35H44ClN5O8S/c1-5-20-18-35(20,32(44)40-50(46,47)24-11-12-24)39-30(42)27-17-23(48-28-14-15-37-26-16-21(36)10-13-25(26)28)19-41(27)31(43)29(34(2,3)4)38-33(45)49-22-8-6-7-9-22/h5,10,13-16,20,22-24,27,29H,1,6-9,11-12,17-19H2,2-4H3,(H,38,45)(H,39,42)(H,40,44)/t20-,23-,27+,29-,35-/m1/s1
InChIKey
GDDPYNIDJDSRBH-YHVOPMNQSA-N
Compound name
cyclopentyl N-[(2S)-1-[(2S,4R)-4-(7-chloroquinolin-4-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

729.2599 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 730.26718 232.1
[M+Na]+ 752.24912 229.5
[M-H]- 728.25262 241.1
[M+NH4]+ 747.29372 224.3
[M+K]+ 768.22306 227.4
[M+H-H2O]+ 712.25716 232.7
[M+HCOO]- 774.25810 232.2
[M+CH3COO]- 788.27375 276.6
[M+Na-2H]- 750.23457 229.7
[M]+ 729.25935 240.4
[M]- 729.26045 240.4
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