CID 21601925

11-dechloro-13-demethylisodysidenine

Structural Information

Molecular Formula
C16H22Cl5N3O2S
SMILES
C[C@@H](C[C@H](C(=O)NCC1=NC=CS1)N(C)C(=O)C[C@H](C)C(Cl)Cl)C(Cl)(Cl)Cl
InChI
InChI=1S/C16H22Cl5N3O2S/c1-9(14(17)18)6-13(25)24(3)11(7-10(2)16(19,20)21)15(26)23-8-12-22-4-5-27-12/h4-5,9-11,14H,6-8H2,1-3H3,(H,23,26)/t9-,10-,11+/m0/s1
InChIKey
HRTWOYRCWPBHAL-GARJFASQSA-N
Compound name
(2R,4S)-5,5,5-trichloro-2-[[(3S)-4,4-dichloro-3-methylbutanoyl]-methylamino]-4-methyl-N-(1,3-thiazol-2-ylmethyl)pentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

494.98755 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 495.99483 203.4
[M+Na]+ 517.97677 205.1
[M-H]- 493.98027 202.8
[M+NH4]+ 513.02137 212.2
[M+K]+ 533.95071 201.7
[M+H-H2O]+ 477.98481 199.8
[M+HCOO]- 539.98575 191.7
[M+CH3COO]- 554.00140 237.0
[M+Na-2H]- 515.96222 194.9
[M]+ 494.98700 206.7
[M]- 494.98810 206.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.