CID 5318311

12a-hydroxypachyrrhizone

Structural Information

Molecular Formula
C20H14O8
SMILES
COC1=C2C(=CC3=C1OC4COC5=CC6=C(C=C5C4(C3=O)O)OCO6)C=CO2
InChI
InChI=1S/C20H14O8/c1-23-18-16-9(2-3-24-16)4-10-17(18)28-15-7-25-12-6-14-13(26-8-27-14)5-11(12)20(15,22)19(10)21/h2-6,15,22H,7-8H2,1H3
InChIKey
DDGYXSWHWAQNRQ-UHFFFAOYSA-N
Compound name
1-hydroxy-16-methoxy-5,7,11,14,18-pentaoxahexacyclo[11.11.0.02,10.04,8.015,23.017,21]tetracosa-2,4(8),9,15(23),16,19,21-heptaen-24-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

2
Patents

382.06888 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.07616 176.5
[M+Na]+ 405.05810 188.1
[M-H]- 381.06160 187.6
[M+NH4]+ 400.10270 191.3
[M+K]+ 421.03204 189.9
[M+H-H2O]+ 365.06614 172.4
[M+HCOO]- 427.06708 187.7
[M+CH3COO]- 441.08273 188.8
[M+Na-2H]- 403.04355 183.5
[M]+ 382.06833 185.8
[M]- 382.06943 185.8
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