CID 484426

Xniksjvprjyxbd-hraatjiysa-n

Structural Information

Molecular Formula
C21H30O3
SMILES
CC(C)C1=C(C(=CC2=C1CC[C@@H]3[C@@]2(CCCC3(C)C)C)C(=O)O)O
InChI
InChI=1S/C21H30O3/c1-12(2)17-13-7-8-16-20(3,4)9-6-10-21(16,5)15(13)11-14(18(17)22)19(23)24/h11-12,16,22H,6-10H2,1-5H3,(H,23,24)/t16-,21+/m0/s1
InChIKey
XNIKSJVPRJYXBD-HRAATJIYSA-N
Compound name
(4bS,8aS)-2-hydroxy-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

330.21948 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.22676 179.8
[M+Na]+ 353.20870 186.0
[M-H]- 329.21220 181.8
[M+NH4]+ 348.25330 198.9
[M+K]+ 369.18264 181.8
[M+H-H2O]+ 313.21674 174.6
[M+HCOO]- 375.21768 189.5
[M+CH3COO]- 389.23333 211.5
[M+Na-2H]- 351.19415 179.9
[M]+ 330.21893 177.1
[M]- 330.22003 177.1
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.