CID 15812620

2-phenanthrenol, 4b,5,6,7,8,8a,9,10-octahydro-4b,8,8-trimethyl-1-(1-methylethyl)-, acetate, (4bs,8as)-

Structural Information

Molecular Formula
C22H32O2
SMILES
CC(C)C1=C(C=CC2=C1CC[C@@H]3[C@@]2(CCCC3(C)C)C)OC(=O)C
InChI
InChI=1S/C22H32O2/c1-14(2)20-16-8-11-19-21(4,5)12-7-13-22(19,6)17(16)9-10-18(20)24-15(3)23/h9-10,14,19H,7-8,11-13H2,1-6H3/t19-,22+/m0/s1
InChIKey
ORVBSFQTFRBNRP-SIKLNZKXSA-N
Compound name
[(4bS,8aS)-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-2-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

15
Patents

328.24023 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.247506 181.0
[M+Na]+ 351.229448 186.8
[M-H]- 327.232954 185.2
[M+NH4]+ 346.274053 201.4
[M+K]+ 367.203388 183.2
[M+H-H2O]+ 311.237490 174.4
[M+HCOO]- 373.238431 193.2
[M+CH3COO]- 387.254081 215.0
[M+Na-2H]- 349.214896 181.6
[M]+ 328.23968142 180.0
[M]- 328.24077858 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

literature stripe

Patent stripe

patents stripe