CID 21721830

Schembl5461834

Structural Information

Molecular Formula
C25H26O5
SMILES
CC(=CCC1=C2C(=C(C3=C1OC(CC3=O)C4=CC=CC=C4O)O)C=CC(O2)(C)C)C
InChI
InChI=1S/C25H26O5/c1-14(2)9-10-17-23-16(11-12-25(3,4)30-23)22(28)21-19(27)13-20(29-24(17)21)15-7-5-6-8-18(15)26/h5-9,11-12,20,26,28H,10,13H2,1-4H3
InChIKey
IAKVRAMIQPWTDR-UHFFFAOYSA-N
Compound name
5-hydroxy-8-(2-hydroxyphenyl)-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

1
Patents

406.178 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.18528 200.0
[M+Na]+ 429.16722 207.9
[M-H]- 405.17072 207.2
[M+NH4]+ 424.21182 211.1
[M+K]+ 445.14116 204.9
[M+H-H2O]+ 389.17526 191.4
[M+HCOO]- 451.17620 210.6
[M+CH3COO]- 465.19185 225.2
[M+Na-2H]- 427.15267 201.0
[M]+ 406.17745 201.8
[M]- 406.17855 201.8
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