CID 16076969

Schembl12055123

Structural Information

Molecular Formula
C34H46N6O8S2
SMILES
CC1=NC(=CS1)C2=CC(=CN=C2)O[C@@H]3C[C@H](N(C3)C(=O)[C@H](C(C)(C)C)NC(=O)OC(C)(C)C)C(=O)N[C@@]4(C[C@H]4C=C)C(=O)NS(=O)(=O)C5CC5
InChI
InChI=1S/C34H46N6O8S2/c1-9-21-14-34(21,30(43)39-50(45,46)24-10-11-24)38-28(41)26-13-23(47-22-12-20(15-35-16-22)25-18-49-19(2)36-25)17-40(26)29(42)27(32(3,4)5)37-31(44)48-33(6,7)8/h9,12,15-16,18,21,23-24,26-27H,1,10-11,13-14,17H2,2-8H3,(H,37,44)(H,38,41)(H,39,43)/t21-,23-,26+,27-,34-/m1/s1
InChIKey
CADZUELLNMRNMN-GUVDRVQJSA-N
Compound name
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[5-(2-methyl-1,3-thiazol-4-yl)pyridin-3-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

730.28186 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 731.28914 236.1
[M+Na]+ 753.27108 233.3
[M-H]- 729.27458 243.5
[M+NH4]+ 748.31568 226.5
[M+K]+ 769.24502 230.6
[M+H-H2O]+ 713.27912 236.6
[M+HCOO]- 775.28006 236.6
[M+CH3COO]- 789.29571 276.1
[M+Na-2H]- 751.25653 233.9
[M]+ 730.28131 245.5
[M]- 730.28241 245.5
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