CID 44257564

Calophyllic acid

Structural Information

Molecular Formula
C25H24O6
SMILES
CC1C(OC2=C3C=CC(OC3=C(C(=C2C1=O)O)/C(=C\C(=O)O)/C4=CC=CC=C4)(C)C)C
InChI
InChI=1S/C25H24O6/c1-13-14(2)30-23-16-10-11-25(3,4)31-24(16)19(22(29)20(23)21(13)28)17(12-18(26)27)15-8-6-5-7-9-15/h5-14,29H,1-4H3,(H,26,27)/b17-12-
InChIKey
SSJOJPHKKKSPGS-ATVHPVEESA-N
Compound name
(Z)-3-(5-hydroxy-2,3,8,8-tetramethyl-4-oxo-2,3-dihydropyrano[2,3-h]chromen-6-yl)-3-phenylprop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

13
Patents

420.1573 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.16458 200.7
[M+Na]+ 443.14652 208.3
[M-H]- 419.15002 207.9
[M+NH4]+ 438.19112 210.9
[M+K]+ 459.12046 206.2
[M+H-H2O]+ 403.15456 192.4
[M+HCOO]- 465.15550 210.7
[M+CH3COO]- 479.17115 228.1
[M+Na-2H]- 441.13197 201.1
[M]+ 420.15675 202.8
[M]- 420.15785 202.8
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