CID 131751033

Acrl toxin ii

Structural Information

Molecular Formula
C17H24O5
SMILES
C/C=C(\C)/C(C(C)/C=C\C(C(C)C1=CC(=CC(=O)O1)O)O)O
InChI
InChI=1S/C17H24O5/c1-5-10(2)17(21)11(3)6-7-14(19)12(4)15-8-13(18)9-16(20)22-15/h5-9,11-12,14,17-19,21H,1-4H3/b7-6-,10-5+
InChIKey
FDSYJSBLPXPUKP-JQEGGOPCSA-N
Compound name
6-[(4Z,8E)-3,7-dihydroxy-6,8-dimethyldeca-4,8-dien-2-yl]-4-hydroxypyran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

308.16238 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.169656 174.2
[M+Na]+ 331.151598 178.2
[M-H]- 307.155104 173.9
[M+NH4]+ 326.196203 185.5
[M+K]+ 347.125538 176.4
[M+H-H2O]+ 291.159640 168.0
[M+HCOO]- 353.160581 187.3
[M+CH3COO]- 367.176231 201.8
[M+Na-2H]- 329.137046 170.1
[M]+ 308.16183142 174.6
[M]- 308.16292858 174.6
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.