CID 484427

Xcaaknfrfgckst-laubaehrsa-n

Structural Information

Molecular Formula
C21H32O2
SMILES
CC(C)C1=C(C(=CC2=C1CC[C@@H]3[C@@]2(CCCC3(C)C)C)CO)O
InChI
InChI=1S/C21H32O2/c1-13(2)18-15-7-8-17-20(3,4)9-6-10-21(17,5)16(15)11-14(12-22)19(18)23/h11,13,17,22-23H,6-10,12H2,1-5H3/t17-,21+/m0/s1
InChIKey
XCAAKNFRFGCKST-LAUBAEHRSA-N
Compound name
(4bS,8aS)-3-(hydroxymethyl)-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

316.24023 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.24751 178.7
[M+Na]+ 339.22945 185.0
[M-H]- 315.23295 180.6
[M+NH4]+ 334.27405 198.6
[M+K]+ 355.20339 180.1
[M+H-H2O]+ 299.23749 173.1
[M+HCOO]- 361.23843 189.0
[M+CH3COO]- 375.25408 209.1
[M+Na-2H]- 337.21490 179.5
[M]+ 316.23968 175.7
[M]- 316.24078 175.7
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

No patent data available for this compound.