CID 5319255

(5-hydroxy-8,8-dimethyl-6-(3-methylbutanoyl)-4-phenyl-2h,8h-pyrano(2,3-f)chromen-2-one)

Structural Information

Molecular Formula
C25H24O5
SMILES
CC(C)CC(=O)C1=C2C(=C3C(=C1O)C(=CC(=O)O3)C4=CC=CC=C4)C=CC(O2)(C)C
InChI
InChI=1S/C25H24O5/c1-14(2)12-18(26)21-22(28)20-17(15-8-6-5-7-9-15)13-19(27)29-23(20)16-10-11-25(3,4)30-24(16)21/h5-11,13-14,28H,12H2,1-4H3
InChIKey
VSDJRZADBKXDHP-UHFFFAOYSA-N
Compound name
5-hydroxy-8,8-dimethyl-6-(3-methylbutanoyl)-4-phenylpyrano[2,3-h]chromen-2-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

5
References

10
Patents

404.16238 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.169656 198.2
[M+Na]+ 427.151598 207.2
[M-H]- 403.155104 207.2
[M+NH4]+ 422.196203 209.7
[M+K]+ 443.125538 205.2
[M+H-H2O]+ 387.159640 189.0
[M+HCOO]- 449.160581 212.2
[M+CH3COO]- 463.176231 226.8
[M+Na-2H]- 425.137046 200.9
[M]+ 404.16183142 203.5
[M]- 404.16292858 203.5
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