CID 25202921

Isopimaradiene-diol

Structural Information

Molecular Formula
C20H32O2
SMILES
C[C@@]1(CC[C@H]2C(=CCC3[C@@]2(CCC[C@@]3(C)C(O)O)C)C1)C=C
InChI
InChI=1S/C20H32O2/c1-5-18(2)12-9-15-14(13-18)7-8-16-19(15,3)10-6-11-20(16,4)17(21)22/h5,7,15-17,21-22H,1,6,8-13H2,2-4H3/t15-,16?,18-,19+,20+/m0/s1
InChIKey
UKPKCEDWXTYXKB-AEOXZHQRSA-N
Compound name
[(1R,4aR,4bS,7S)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-1-yl]methanediol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

304.24023 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.247506 176.9
[M+Na]+ 327.229448 181.3
[M-H]- 303.232954 177.8
[M+NH4]+ 322.274053 198.4
[M+K]+ 343.203388 176.3
[M+H-H2O]+ 287.237490 171.5
[M+HCOO]- 349.238431 184.8
[M+CH3COO]- 363.254081 203.5
[M+Na-2H]- 325.214896 178.5
[M]+ 304.23968142 169.7
[M]- 304.24077858 169.7
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