CID 25202670

Neoabietadiene-diol

Structural Information

Molecular Formula
C20H32O2
SMILES
CC(=C1CC[C@H]2C(=C1)CCC3[C@@]2(CCC[C@@]3(C)C(O)O)C)C
InChI
InChI=1S/C20H32O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h12,16-18,21-22H,5-11H2,1-4H3/t16-,17?,19+,20+/m0/s1
InChIKey
MZCCLBQMNVIBAW-RMGPQRKISA-N
Compound name
[(1R,4aR,4bS)-1,4a-dimethyl-7-propan-2-ylidene-3,4,4b,5,6,9,10,10a-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

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.24751 177.5
[M+Na]+ 327.22945 180.5
[M-H]- 303.23295 178.1
[M+NH4]+ 322.27405 197.0
[M+K]+ 343.20339 175.9
[M+H-H2O]+ 287.23749 172.1
[M+HCOO]- 349.23843 184.4
[M+CH3COO]- 363.25408 204.0
[M+Na-2H]- 325.21490 176.8
[M]+ 304.23968 169.0
[M]- 304.24078 169.0
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.