CID 21721831

Orotinin

Structural Information

Molecular Formula
C25H26O6
SMILES
CC(=CCC1=C2C(=C(C3=C1OC(CC3=O)C4=C(C=CC=C4O)O)O)C=CC(O2)(C)C)C
InChI
InChI=1S/C25H26O6/c1-13(2)8-9-15-23-14(10-11-25(3,4)31-23)22(29)21-18(28)12-19(30-24(15)21)20-16(26)6-5-7-17(20)27/h5-8,10-11,19,26-27,29H,9,12H2,1-4H3
InChIKey
WHHZACYYTYNGSW-UHFFFAOYSA-N
Compound name
8-(2,6-dihydroxyphenyl)-5-hydroxy-2,2-dimethyl-10-(3-methylbut-2-enyl)-7,8-dihydropyrano[3,2-g]chromen-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

2
Patents

422.17294 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.18022 203.3
[M+Na]+ 445.16216 211.4
[M-H]- 421.16566 209.5
[M+NH4]+ 440.20676 213.2
[M+K]+ 461.13610 208.7
[M+H-H2O]+ 405.17020 195.1
[M+HCOO]- 467.17114 212.5
[M+CH3COO]- 481.18679 227.1
[M+Na-2H]- 443.14761 203.6
[M]+ 422.17239 205.4
[M]- 422.17349 205.4
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