CID 5282222

Xanthoxin

Structural Information

Molecular Formula
C15H22O3
SMILES
C/C(=C/C=O)/C=C/[C@]12[C@](O1)(C[C@H](CC2(C)C)O)C
InChI
InChI=1S/C15H22O3/c1-11(6-8-16)5-7-15-13(2,3)9-12(17)10-14(15,4)18-15/h5-8,12,17H,9-10H2,1-4H3/b7-5+,11-6-/t12-,14+,15-/m0/s1
InChIKey
ZTALKMXOHWQNIA-TVBSHJCBSA-N
Compound name
(2Z,4E)-5-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3-methylpenta-2,4-dienal
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

15
References

330
Patents

250.15689 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.16417 158.2
[M+Na]+ 273.14611 167.5
[M-H]- 249.14961 162.9
[M+NH4]+ 268.19071 175.8
[M+K]+ 289.12005 166.5
[M+H-H2O]+ 233.15415 155.6
[M+HCOO]- 295.15509 172.8
[M+CH3COO]- 309.17074 195.4
[M+Na-2H]- 271.13156 164.0
[M]+ 250.15634 162.7
[M]- 250.15744 162.7
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

patents stripe