CID 46889976

Thca-b

Structural Information

Molecular Formula
C22H30O4
SMILES
CCCCCC1=CC(=C2[C@@H]3C=C(CC[C@H]3C(OC2=C1C(=O)O)(C)C)C)O
InChI
InChI=1S/C22H30O4/c1-5-6-7-8-14-12-17(23)19-15-11-13(2)9-10-16(15)22(3,4)26-20(19)18(14)21(24)25/h11-12,15-16,23H,5-10H2,1-4H3,(H,24,25)/t15-,16-/m1/s1
InChIKey
VITZNDKHSIWPSR-HZPDHXFCSA-N
Compound name
(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

515
Patents

358.21442 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.221696 187.8
[M+Na]+ 381.203638 194.6
[M-H]- 357.207144 190.6
[M+NH4]+ 376.248243 202.7
[M+K]+ 397.177578 191.0
[M+H-H2O]+ 341.211680 181.3
[M+HCOO]- 403.212621 198.8
[M+CH3COO]- 417.228271 217.2
[M+Na-2H]- 379.189086 188.4
[M]+ 358.21387142 189.5
[M]- 358.21496858 189.5
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