CID 168476146

Sars-cov-2-in-41

Structural Information

Molecular Formula
C22H30F3N5O4S2
SMILES
CC(C)(C)[C@@H](C(=O)N1CC2(C[C@H]1C(=O)N[C@@H](C[C@@H]3CCNC3=O)C#N)SCCS2)NC(=O)C(F)(F)F
InChI
InChI=1S/C22H30F3N5O4S2/c1-20(2,3)15(29-19(34)22(23,24)25)18(33)30-11-21(35-6-7-36-21)9-14(30)17(32)28-13(10-26)8-12-4-5-27-16(12)31/h12-15H,4-9,11H2,1-3H3,(H,27,31)(H,28,32)(H,29,34)/t12-,13-,14-,15+/m0/s1
InChIKey
LQBRGTAIBBFUJJ-ZQDZILKHSA-N
Compound name
(8S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-7-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

549.1691 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 550.17638 227.5
[M+Na]+ 572.15832 229.2
[M-H]- 548.16182 226.3
[M+NH4]+ 567.20292 235.0
[M+K]+ 588.13226 226.4
[M+H-H2O]+ 532.16636 215.3
[M+HCOO]- 594.16730 221.8
[M+CH3COO]- 608.18295 247.4
[M+Na-2H]- 570.14377 220.6
[M]+ 549.16855 216.7
[M]- 549.16965 216.7
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

No patent data available for this compound.