CID 24837517

Brn 5099484

Structural Information

Molecular Formula
C21H32O4
SMILES
CC(CCCOC)C1=CC(=C2C3CC(CCC3C(OC2=C1)(C)C)O)O
InChI
InChI=1S/C21H32O4/c1-13(6-5-9-24-4)14-10-18(23)20-16-12-15(22)7-8-17(16)21(2,3)25-19(20)11-14/h10-11,13,15-17,22-23H,5-9,12H2,1-4H3
InChIKey
DZZSVRWMAMBFQX-UHFFFAOYSA-N
Compound name
3-(5-methoxypentan-2-yl)-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromene-1,9-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

348.23007 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.23735 186.2
[M+Na]+ 371.21929 191.2
[M-H]- 347.22279 188.4
[M+NH4]+ 366.26389 201.2
[M+K]+ 387.19323 188.5
[M+H-H2O]+ 331.22733 179.6
[M+HCOO]- 393.22827 195.9
[M+CH3COO]- 407.24392 213.9
[M+Na-2H]- 369.20474 186.9
[M]+ 348.22952 186.4
[M]- 348.23062 186.4
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.