CID 12304285
Isopsoralidin
Structural Information
- Molecular Formula
- C20H16O5
- SMILES
- CC1(CCC2=CC3=C(C=C2O1)OC(=O)C4=C3OC5=C4C=CC(=C5)O)C
- InChI
- InChI=1S/C20H16O5/c1-20(2)6-5-10-7-13-16(9-14(10)25-20)24-19(22)17-12-4-3-11(21)8-15(12)23-18(13)17/h3-4,7-9,21H,5-6H2,1-2H3
- InChIKey
- JWCDJOWFOVBBCP-UHFFFAOYSA-N
- Compound name
- 6-hydroxy-17,17-dimethyl-3,12,16-trioxapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,14,20-heptaen-11-one
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 337.10704 | 173.7 |
[M+Na]+ | 359.08898 | 187.8 |
[M-H]- | 335.09248 | 183.6 |
[M+NH4]+ | 354.13358 | 191.2 |
[M+K]+ | 375.06292 | 185.9 |
[M+H-H2O]+ | 319.09702 | 166.8 |
[M+HCOO]- | 381.09796 | 190.5 |
[M+CH3COO]- | 395.11361 | 187.1 |
[M+Na-2H]- | 357.07443 | 182.7 |
[M]+ | 336.09921 | 182.2 |
[M]- | 336.10031 | 182.2 |