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
1
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]+ 347.22170 183.5
[M+Na]+ 369.20364 189.8
[M-H]- 345.20714 185.3
[M+NH4]+ 364.24824 201.9
[M+K]+ 385.17758 185.7
[M+H-H2O]+ 329.21168 177.7
[M+HCOO]- 391.21262 194.3
[M+CH3COO]- 405.22827 212.7
[M+Na-2H]- 367.18909 184.9
[M]+ 346.21387 182.9
[M]- 346.21497 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.