CID 5387252

Dysidin

Structural Information

Molecular Formula
C16H22Cl3NO4
SMILES
C[C@@H](C/C(=C\C(=O)N1[C@H](C(=CC1=O)OC)C(C)C)/OC)C(Cl)(Cl)Cl
InChI
InChI=1S/C16H22Cl3NO4/c1-9(2)15-12(24-5)8-14(22)20(15)13(21)7-11(23-4)6-10(3)16(17,18)19/h7-10,15H,6H2,1-5H3/b11-7+/t10-,15-/m0/s1
InChIKey
PXUALOWHEHOKSO-SOXOQJGTSA-N
Compound name
(2S)-3-methoxy-2-propan-2-yl-1-[(E,5S)-6,6,6-trichloro-3-methoxy-5-methylhex-2-enoyl]-2H-pyrrol-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

397.06143 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.068706 184.9
[M+Na]+ 420.050648 192.3
[M-H]- 396.054154 186.1
[M+NH4]+ 415.095253 198.7
[M+K]+ 436.024588 187.4
[M+H-H2O]+ 380.058690 181.4
[M+HCOO]- 442.059631 186.7
[M+CH3COO]- 456.075281 218.4
[M+Na-2H]- 418.036096 179.5
[M]+ 397.06088142 191.8
[M]- 397.06197858 191.8
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

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