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

3688
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

literature stripe

Patent stripe

patents stripe