CID 129905368

Isopropyl(dimethyl)[?]diol

Structural Information

Molecular Formula
C20H28O3
SMILES
CC(C)C1=C(C(=C2C(=C1)[C@@H]3C[C@@H]4[C@@]2(CCCC4(C)C)OC3)O)O
InChI
InChI=1S/C20H28O3/c1-11(2)13-9-14-12-8-15-19(3,4)6-5-7-20(15,23-10-12)16(14)18(22)17(13)21/h9,11-12,15,21-22H,5-8,10H2,1-4H3/t12-,15+,20-/m1/s1
InChIKey
PKEGIQORCNEZPE-UFAGZECESA-N
Compound name
(1R,8S,10S)-11,11-dimethyl-5-propan-2-yl-15-oxatetracyclo[6.6.2.01,10.02,7]hexadeca-2,4,6-triene-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

316.20386 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.21114 176.0
[M+Na]+ 339.19308 180.5
[M-H]- 315.19658 175.7
[M+NH4]+ 334.23768 196.7
[M+K]+ 355.16702 177.3
[M+H-H2O]+ 299.20112 168.2
[M+HCOO]- 361.20206 179.2
[M+CH3COO]- 375.21771 183.9
[M+Na-2H]- 337.17853 181.6
[M]+ 316.20331 176.1
[M]- 316.20441 176.1
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.