CID 44482347

Apo-13-zeaxanthinone

Structural Information

Molecular Formula
C18H26O2
SMILES
CC1=C(C(C[C@@H](C1)O)(C)C)/C=C/C(=C/C=C/C(=O)C)/C
InChI
InChI=1S/C18H26O2/c1-13(7-6-8-15(3)19)9-10-17-14(2)11-16(20)12-18(17,4)5/h6-10,16,20H,11-12H2,1-5H3/b8-6+,10-9+,13-7+/t16-/m1/s1
InChIKey
JLNMEHQAHDSEEE-YSAUQHOWSA-N
Compound name
(3E,5E,7E)-8-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-6-methylocta-3,5,7-trien-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

274.19327 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.200546 165.6
[M+Na]+ 297.182488 171.4
[M-H]- 273.185994 167.3
[M+NH4]+ 292.227093 183.9
[M+K]+ 313.156428 166.9
[M+H-H2O]+ 257.190530 161.1
[M+HCOO]- 319.191471 182.1
[M+CH3COO]- 333.207121 200.0
[M+Na-2H]- 295.167936 163.8
[M]+ 274.19272142 164.2
[M]- 274.19381858 164.2
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