CID 484401

12-o-acetylferruginol

Structural Information

Molecular Formula
C22H32O2
SMILES
CC(C)C1=C(C=C2C(=C1)CC[C@@H]3[C@@]2(CCCC3(C)C)C)OC(=O)C
InChI
InChI=1S/C22H32O2/c1-14(2)17-12-16-8-9-20-21(4,5)10-7-11-22(20,6)18(16)13-19(17)24-15(3)23/h12-14,20H,7-11H2,1-6H3/t20-,22+/m0/s1
InChIKey
AZEPENWNEVUZPW-RBBKRZOGSA-N
Compound name
[(4bS,8aS)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

328.24023 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.24751 181.0
[M+Na]+ 351.22945 186.8
[M-H]- 327.23295 185.2
[M+NH4]+ 346.27405 201.4
[M+K]+ 367.20339 183.2
[M+H-H2O]+ 311.23749 174.4
[M+HCOO]- 373.23843 193.2
[M+CH3COO]- 387.25408 215.0
[M+Na-2H]- 349.21490 181.6
[M]+ 328.23968 180.0
[M]- 328.24078 180.0
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.