CID 154699507

Ns00117270

Structural Information

Molecular Formula
C21H28O3
SMILES
CCCCCC1=CC(=C2[C@H]3CC(=CC[C@@H]3C(OC2=C1)(C)C)C=O)O
InChI
InChI=1S/C21H28O3/c1-4-5-6-7-14-11-18(23)20-16-10-15(13-22)8-9-17(16)21(2,3)24-19(20)12-14/h8,11-13,16-17,23H,4-7,9-10H2,1-3H3/t16-,17-/m0/s1
InChIKey
BGIBNWZALWRTHR-IRXDYDNUSA-N
Compound name
(6aS,10aS)-1-hydroxy-6,6-dimethyl-3-pentyl-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

10
References

1
Patents

328.20386 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.211136 180.1
[M+Na]+ 351.193078 187.4
[M-H]- 327.196584 184.2
[M+NH4]+ 346.237683 196.9
[M+K]+ 367.167018 183.4
[M+H-H2O]+ 311.201120 173.0
[M+HCOO]- 373.202061 194.0
[M+CH3COO]- 387.217711 212.0
[M+Na-2H]- 349.178526 183.2
[M]+ 328.20331142 181.9
[M]- 328.20440858 181.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.