CID 466462

19,20-diacetyl-15-alpha-methylpuupehenol

Structural Information

Molecular Formula
C26H36O5
SMILES
C[C@H]1[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/C26H36O5/c1-15-18-13-20(29-16(2)27)21(30-17(3)28)14-19(18)31-26(7)12-9-22-24(4,5)10-8-11-25(22,6)23(15)26/h13-15,22-23H,8-12H2,1-7H3/t15-,22+,23-,25+,26+/m1/s1
InChIKey
YAOKYAYBCUMQGB-VEYXMYJBSA-N
Compound name
[(4aS,6aS,12S,12aR,12bS)-9-acetyloxy-4,4,6a,12,12b-pentamethyl-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthen-10-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

428.2563 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.26358 201.4
[M+Na]+ 451.24552 207.5
[M-H]- 427.24902 206.5
[M+NH4]+ 446.29012 219.0
[M+K]+ 467.21946 205.9
[M+H-H2O]+ 411.25356 193.6
[M+HCOO]- 473.25450 208.2
[M+CH3COO]- 487.27015 233.1
[M+Na-2H]- 449.23097 202.4
[M]+ 428.25575 203.0
[M]- 428.25685 203.0
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.