CID 14235481

Apo-8'-violaxanthin

Structural Information

Molecular Formula
C30H40O3
SMILES
C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=O)/C=C/C=C(\C)/C=C/[C@]12[C@](O1)(C[C@H](CC2(C)C)O)C
InChI
InChI=1S/C30H40O3/c1-23(12-8-9-13-24(2)15-11-17-26(4)22-31)14-10-16-25(3)18-19-30-28(5,6)20-27(32)21-29(30,7)33-30/h8-19,22,27,32H,20-21H2,1-7H3/b9-8+,14-10+,15-11+,19-18+,23-12+,24-13+,25-16+,26-17+/t27-,29+,30-/m0/s1
InChIKey
TUSQPOXZYYVVMH-WMRQXDNJSA-N
Compound name
(2E,4E,6E,8E,10E,12E,14E,16E)-17-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-2,6,11,15-tetramethylheptadeca-2,4,6,8,10,12,14,16-octaenal
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

3
Patents

448.29776 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.305036 207.9
[M+Na]+ 471.286978 212.5
[M-H]- 447.290484 210.1
[M+NH4]+ 466.331583 217.6
[M+K]+ 487.260918 206.4
[M+H-H2O]+ 431.295020 205.2
[M+HCOO]- 493.295961 216.2
[M+CH3COO]- 507.311611 232.1
[M+Na-2H]- 469.272426 204.0
[M]+ 448.29721142 211.4
[M]- 448.29830858 211.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.