CID 59444416

39986-26-0

Structural Information

Molecular Formula
C20H26O4
SMILES
CCCC1=CC2=C([C@@H]3C=C(CC[C@H]3C(O2)(C)C)C)C(=C1C(=O)O)O
InChI
InChI=1S/C20H26O4/c1-5-6-12-10-15-17(18(21)16(12)19(22)23)13-9-11(2)7-8-14(13)20(3,4)24-15/h9-10,13-14,21H,5-8H2,1-4H3,(H,22,23)/t13-,14-/m1/s1
InChIKey
IQSYWEWTWDEVNO-ZIAGYGMSSA-N
Compound name
(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-3-propyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1032
Patents

330.1831 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.19038 178.5
[M+Na]+ 353.17232 186.3
[M-H]- 329.17582 181.8
[M+NH4]+ 348.21692 194.7
[M+K]+ 369.14626 183.1
[M+H-H2O]+ 313.18036 172.5
[M+HCOO]- 375.18130 190.3
[M+CH3COO]- 389.19695 211.3
[M+Na-2H]- 351.15777 180.2
[M]+ 330.18255 179.7
[M]- 330.18365 179.7
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.