CID 455807

[8,8-dimethyl-9-(3-methylbutanoyloxy)-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] 3-methylbutanoate

Structural Information

Molecular Formula
C24H30O7
SMILES
CC(C)CC(=O)OC1C(C(OC2=C1C3=C(C=C2)C=CC(=O)O3)(C)C)OC(=O)CC(C)C
InChI
InChI=1S/C24H30O7/c1-13(2)11-18(26)29-22-20-16(9-7-15-8-10-17(25)28-21(15)20)31-24(5,6)23(22)30-19(27)12-14(3)4/h7-10,13-14,22-23H,11-12H2,1-6H3
InChIKey
LJYPJWICCCIAKW-UHFFFAOYSA-N
Compound name
[8,8-dimethyl-9-(3-methylbutanoyloxy)-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] 3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

430.19916 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.20644 201.1
[M+Na]+ 453.18838 207.3
[M-H]- 429.19188 207.2
[M+NH4]+ 448.23298 212.3
[M+K]+ 469.16232 208.6
[M+H-H2O]+ 413.19642 193.7
[M+HCOO]- 475.19736 212.9
[M+CH3COO]- 489.21301 233.3
[M+Na-2H]- 451.17383 201.2
[M]+ 430.19861 209.8
[M]- 430.19971 209.8
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