CID 156089

Dehydrocrotonin

Structural Information

Molecular Formula
C19H22O4
SMILES
C[C@@H]1CCC2[C@@H]([C@@]13C[C@@H](OC3=O)C4=COC=C4)CC(=O)C=C2C
InChI
InChI=1S/C19H22O4/c1-11-7-14(20)8-16-15(11)4-3-12(2)19(16)9-17(23-18(19)21)13-5-6-22-10-13/h5-7,10,12,15-17H,3-4,8-9H2,1-2H3/t12-,15?,16+,17-,19-/m1/s1
InChIKey
PHTWCRQCDPNVLQ-FVHUFZOMSA-N
Compound name
(5'R,7R,8R,8aS)-5'-(furan-3-yl)-4,7-dimethylspiro[1,4a,5,6,7,8a-hexahydronaphthalene-8,3'-oxolane]-2,2'-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

36
References

0
Patents

314.1518 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.15908 172.5
[M+Na]+ 337.14102 180.2
[M-H]- 313.14452 183.5
[M+NH4]+ 332.18562 191.5
[M+K]+ 353.11496 178.1
[M+H-H2O]+ 297.14906 167.7
[M+HCOO]- 359.15000 188.4
[M+CH3COO]- 373.16565 184.5
[M+Na-2H]- 335.12647 171.9
[M]+ 314.15125 171.2
[M]- 314.15235 171.2
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

patents stripe