CID 16076935

Schembl12055381

Structural Information

Molecular Formula
C34H44ClN5O8S
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)OC(C)(C)C
InChI
InChI=1S/C34H44ClN5O8S/c1-8-19-17-34(19,30(43)39-49(45,46)22-10-11-22)38-28(41)25-16-21(47-26-13-14-36-24-15-20(35)9-12-23(24)26)18-40(25)29(42)27(32(2,3)4)37-31(44)48-33(5,6)7/h8-9,12-15,19,21-22,25,27H,1,10-11,16-18H2,2-7H3,(H,37,44)(H,38,41)(H,39,43)/t19-,21-,25+,27-,34-/m1/s1
InChIKey
BESOANWWDVEMLC-OUSCQCSUSA-N
Compound name
tert-butyl 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

15
Patents

717.2599 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 718.26718 236.7
[M+Na]+ 740.24912 235.1
[M-H]- 716.25262 243.5
[M+NH4]+ 735.29372 228.3
[M+K]+ 756.22306 232.8
[M+H-H2O]+ 700.25716 236.3
[M+HCOO]- 762.25810 236.2
[M+CH3COO]- 776.27375 276.6
[M+Na-2H]- 738.23457 236.8
[M]+ 717.25935 247.4
[M]- 717.26045 247.4
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