CID 14235481

(3s,5r,6s)-5,6-epoxy-5,6-dihydro-3-hydroxy-8'-apo-beta,psi-carotenal

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]+ 449.30504 207.9
[M+Na]+ 471.28698 212.5
[M-H]- 447.29048 210.1
[M+NH4]+ 466.33158 217.6
[M+K]+ 487.26092 206.4
[M+H-H2O]+ 431.29502 205.2
[M+HCOO]- 493.29596 216.2
[M+CH3COO]- 507.31161 232.1
[M+Na-2H]- 469.27243 204.0
[M]+ 448.29721 211.4
[M]- 448.29831 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.