CID 484424

(4bs,8as)-1-isopropyl-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthrene-2,3-diol

Structural Information

Molecular Formula
C20H30O2
SMILES
CC(C)C1=C2CC[C@@H]3[C@@](C2=CC(=C1O)O)(CCCC3(C)C)C
InChI
InChI=1S/C20H30O2/c1-12(2)17-13-7-8-16-19(3,4)9-6-10-20(16,5)14(13)11-15(21)18(17)22/h11-12,16,21-22H,6-10H2,1-5H3/t16-,20+/m0/s1
InChIKey
QBIVWQLRWPGBLK-OXJNMPFZSA-N
Compound name
(4bS,8aS)-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-2,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

302.22458 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.231856 174.2
[M+Na]+ 325.213798 181.0
[M-H]- 301.217304 176.4
[M+NH4]+ 320.258403 194.7
[M+K]+ 341.187738 176.3
[M+H-H2O]+ 285.221840 168.8
[M+HCOO]- 347.222781 184.9
[M+CH3COO]- 361.238431 206.1
[M+Na-2H]- 323.199246 175.6
[M]+ 302.22403142 170.9
[M]- 302.22512858 170.9
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