CID 21676132

Calofloride

Structural Information

Molecular Formula
C30H36O5
SMILES
CCC(C)C(=O)C1=C(C2=C(C(C1=O)(CC=C(C)C)CC=C(C)C)OC(=O)CC2C3=CC=CC=C3)O
InChI
InChI=1S/C30H36O5/c1-7-20(6)26(32)25-27(33)24-22(21-11-9-8-10-12-21)17-23(31)35-29(24)30(28(25)34,15-13-18(2)3)16-14-19(4)5/h8-14,20,22,33H,7,15-17H2,1-6H3
InChIKey
YRAJBIXUJCADOI-UHFFFAOYSA-N
Compound name
5-hydroxy-6-(2-methylbutanoyl)-8,8-bis(3-methylbut-2-enyl)-4-phenyl-3,4-dihydrochromene-2,7-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

476.2563 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 477.26358 216.6
[M+Na]+ 499.24552 220.4
[M-H]- 475.24902 221.9
[M+NH4]+ 494.29012 225.3
[M+K]+ 515.21946 216.6
[M+H-H2O]+ 459.25356 208.8
[M+HCOO]- 521.25450 226.1
[M+CH3COO]- 535.27015 242.3
[M+Na-2H]- 497.23097 210.0
[M]+ 476.25575 218.2
[M]- 476.25685 218.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.