CID 466458

15,19,20-triacetyloxypuupehenol

Structural Information

Molecular Formula
C27H36O7
SMILES
CC(=O)OC1[C@@H]2[C@]3(CCCC([C@@H]3CC[C@@]2(OC4=CC(=C(C=C14)OC(=O)C)OC(=O)C)C)(C)C)C
InChI
InChI=1S/C27H36O7/c1-15(28)31-20-13-18-19(14-21(20)32-16(2)29)34-27(7)12-9-22-25(4,5)10-8-11-26(22,6)24(27)23(18)33-17(3)30/h13-14,22-24H,8-12H2,1-7H3/t22-,23?,24+,26-,27-/m0/s1
InChIKey
LBEYWKKDCXAZHH-FPROOGIYSA-N
Compound name
[(4aS,6aS,12aS,12bS)-9,10-diacetyloxy-4,4,6a,12b-tetramethyl-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthen-12-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

472.2461 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 473.25338 208.6
[M+Na]+ 495.23532 213.8
[M-H]- 471.23882 213.3
[M+NH4]+ 490.27992 224.0
[M+K]+ 511.20926 213.9
[M+H-H2O]+ 455.24336 201.2
[M+HCOO]- 517.24430 214.5
[M+CH3COO]- 531.25995 240.1
[M+Na-2H]- 493.22077 209.1
[M]+ 472.24555 212.3
[M]- 472.24665 212.3
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.