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]+ 305.24751 176.9
[M+Na]+ 327.22945 181.3
[M-H]- 303.23295 177.8
[M+NH4]+ 322.27405 198.4
[M+K]+ 343.20339 176.3
[M+H-H2O]+ 287.23749 171.5
[M+HCOO]- 349.23843 184.8
[M+CH3COO]- 363.25408 203.5
[M+Na-2H]- 325.21490 178.5
[M]+ 304.23968 169.7
[M]- 304.24078 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