CID 21116461

Methyl tetrahydroabietate

Structural Information

Molecular Formula
C21H36O2
SMILES
CC(C)[C@@H]1CC[C@H]2[C@H](C1)CC[C@@H]3[C@@]2(CCC[C@@]3(C)C(=O)OC)C
InChI
InChI=1S/C21H36O2/c1-14(2)15-7-9-17-16(13-15)8-10-18-20(17,3)11-6-12-21(18,4)19(22)23-5/h14-18H,6-13H2,1-5H3/t15-,16+,17+,18-,20-,21-/m1/s1
InChIKey
FJHHBOWEISXQJX-ORAJIYJMSA-N
Compound name
methyl (1R,4aR,4bS,7R,8aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

31
Patents

320.27155 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.27883 183.2
[M+Na]+ 343.26077 191.8
[M+NH4]+ 338.30537 194.9
[M+K]+ 359.23471 181.1
[M-H]- 319.26427 185.6
[M+Na-2H]- 341.24622 186.1
[M]+ 320.27100 185.3
[M]- 320.27210 185.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe