CID 16076967

Schembl12054736

Structural Information

Molecular Formula
C34H44N6O8S2
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=CC(=NC=C4)C5=NC=CS5)NC(=O)OC6CCCC6
InChI
InChI=1S/C34H44N6O8S2/c1-5-20-18-34(20,31(43)39-50(45,46)24-10-11-24)38-28(41)26-17-23(47-22-12-13-35-25(16-22)29-36-14-15-49-29)19-40(26)30(42)27(33(2,3)4)37-32(44)48-21-8-6-7-9-21/h5,12-16,20-21,23-24,26-27H,1,6-11,17-19H2,2-4H3,(H,37,44)(H,38,41)(H,39,43)/t20-,23-,26+,27-,34-/m1/s1
InChIKey
OZWAGALNHLDNKW-CNPLBCRYSA-N
Compound name
cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[2-(1,3-thiazol-2-yl)pyridin-4-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

728.2662 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 729.27348 227.2
[M+Na]+ 751.25542 223.8
[M-H]- 727.25892 237.2
[M+NH4]+ 746.30002 219.0
[M+K]+ 767.22936 222.2
[M+H-H2O]+ 711.26346 229.1
[M+HCOO]- 773.26440 229.1
[M+CH3COO]- 787.28005 272.7
[M+Na-2H]- 749.24087 225.3
[M]+ 728.26565 234.1
[M]- 728.26675 234.1
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