CID 1411

(?)-11-nor-9-carboxy-?8-thc

Structural Information

Molecular Formula
C21H28O4
SMILES
CCCCCC1=CC(=C2C3CC(=CCC3C(OC2=C1)(C)C)C(=O)O)O
InChI
InChI=1S/C21H28O4/c1-4-5-6-7-13-10-17(22)19-15-12-14(20(23)24)8-9-16(15)21(2,3)25-18(19)11-13/h8,10-11,15-16,22H,4-7,9,12H2,1-3H3,(H,23,24)
InChIKey
OGXXAQFMAFTSRU-UHFFFAOYSA-N
Compound name
1-hydroxy-6,6-dimethyl-3-pentyl-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

344.19876 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.20604 183.6
[M+Na]+ 367.18798 190.0
[M-H]- 343.19148 186.3
[M+NH4]+ 362.23258 198.8
[M+K]+ 383.16192 186.5
[M+H-H2O]+ 327.19602 177.0
[M+HCOO]- 389.19696 195.1
[M+CH3COO]- 403.21261 212.9
[M+Na-2H]- 365.17343 185.4
[M]+ 344.19821 184.6
[M]- 344.19931 184.6
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.