CID 14890279

Piperenol a triacetate

Structural Information

Molecular Formula
C27H26O10
SMILES
CC(=O)OC1C=C(C(C(C1OC(=O)C)OC(=O)C2=CC=CC=C2)OC(=O)C)COC(=O)C3=CC=CC=C3
InChI
InChI=1S/C27H26O10/c1-16(28)34-22-14-21(15-33-26(31)19-10-6-4-7-11-19)23(35-17(2)29)25(24(22)36-18(3)30)37-27(32)20-12-8-5-9-13-20/h4-14,22-25H,15H2,1-3H3
InChIKey
UGMVPWAZGUPKPL-UHFFFAOYSA-N
Compound name
(3,4,6-triacetyloxy-5-benzoyloxycyclohexen-1-yl)methyl benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

510.1526 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 511.15988 213.8
[M+Na]+ 533.14182 215.7
[M-H]- 509.14532 222.3
[M+NH4]+ 528.18642 218.5
[M+K]+ 549.11576 216.8
[M+H-H2O]+ 493.14986 203.1
[M+HCOO]- 555.15080 229.8
[M+CH3COO]- 569.16645 241.0
[M+Na-2H]- 531.12727 208.7
[M]+ 510.15205 220.6
[M]- 510.15315 220.6
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.