CID 217188

Bis(2-chloroethyl)abietic acid, amine salt

Structural Information

Molecular Formula
C20H30O2
SMILES
CC(C)C1=CC2=CCC3C(CCCC3(C2CC1)C)C(=O)OC
InChI
InChI=1S/C20H30O2/c1-13(2)14-7-9-17-15(12-14)8-10-18-16(19(21)22-4)6-5-11-20(17,18)3/h8,12-13,16-18H,5-7,9-11H2,1-4H3
InChIKey
RJAGUPBSTRDLCG-UHFFFAOYSA-N
Compound name
methyl 4a-methyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydro-1H-phenanthrene-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

302.22458 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.231856 175.2
[M+Na]+ 325.213798 178.8
[M-H]- 301.217304 178.7
[M+NH4]+ 320.258403 194.2
[M+K]+ 341.187738 175.4
[M+H-H2O]+ 285.221840 168.4
[M+HCOO]- 347.222781 186.7
[M+CH3COO]- 361.238431 208.6
[M+Na-2H]- 323.199246 175.2
[M]+ 302.22403142 171.2
[M]- 302.22512858 171.2
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

No patent data available for this compound.