CID 131752279

12-hydroxy-11-methoxy-8,11,13-abietatrien-20-oic acid

Structural Information

Molecular Formula
C21H30O4
SMILES
CCCC1=C(C(=C2C(=C1)CC[C@@H]3[C@@]2(CCCC3(C)C)C(=O)O)OC)O
InChI
InChI=1S/C21H30O4/c1-5-7-14-12-13-8-9-15-20(2,3)10-6-11-21(15,19(23)24)16(13)18(25-4)17(14)22/h12,15,22H,5-11H2,1-4H3,(H,23,24)/t15-,21+/m0/s1
InChIKey
OMPKOMATCRRMCU-YCRPNKLZSA-N
Compound name
(4aR,10aS)-6-hydroxy-5-methoxy-1,1-dimethyl-7-propyl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

346.21442 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.221696 183.5
[M+Na]+ 369.203638 189.8
[M-H]- 345.207144 185.3
[M+NH4]+ 364.248243 201.9
[M+K]+ 385.177578 185.7
[M+H-H2O]+ 329.211680 177.7
[M+HCOO]- 391.212621 194.3
[M+CH3COO]- 405.228271 212.7
[M+Na-2H]- 367.189086 184.9
[M]+ 346.21387142 182.9
[M]- 346.21496858 182.9
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

No patent data available for this compound.