CID 443470

Abieta-7,13-diene

Structural Information

Molecular Formula
C20H32
SMILES
CC(C)C1=CC2=CC[C@@H]3[C@@]([C@H]2CC1)(CCCC3(C)C)C
InChI
InChI=1S/C20H32/c1-14(2)15-7-9-17-16(13-15)8-10-18-19(3,4)11-6-12-20(17,18)5/h8,13-14,17-18H,6-7,9-12H2,1-5H3/t17-,18-,20+/m0/s1
InChIKey
BBPXZLJCPUPNGH-CMKODMSKSA-N
Compound name
(4aS,4bR,10aS)-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

6
References

4199
Patents

272.2504 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.25768 169.3
[M+Na]+ 295.23962 174.1
[M-H]- 271.24312 173.1
[M+NH4]+ 290.28422 191.8
[M+K]+ 311.21356 169.7
[M+H-H2O]+ 255.24766 162.5
[M+HCOO]- 317.24860 181.2
[M+CH3COO]- 331.26425 204.8
[M+Na-2H]- 293.22507 171.1
[M]+ 272.24985 164.0
[M]- 272.25095 164.0
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

patents stripe