CID 5319380

Mesuagin

Structural Information

Molecular Formula
C24H22O5
SMILES
CC(C)C(=O)C1=C2C(=C3C(=C1O)C(=CC(=O)O3)C4=CC=CC=C4)C=CC(O2)(C)C
InChI
InChI=1S/C24H22O5/c1-13(2)20(26)19-21(27)18-16(14-8-6-5-7-9-14)12-17(25)28-22(18)15-10-11-24(3,4)29-23(15)19/h5-13,27H,1-4H3
InChIKey
SVCPILBFQWTZFW-UHFFFAOYSA-N
Compound name
5-hydroxy-8,8-dimethyl-6-(2-methylpropanoyl)-4-phenylpyrano[2,3-h]chromen-2-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

3
References

3
Patents

390.14673 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.15401 193.5
[M+Na]+ 413.13595 203.0
[M-H]- 389.13945 202.7
[M+NH4]+ 408.18055 205.6
[M+K]+ 429.10989 201.2
[M+H-H2O]+ 373.14399 184.5
[M+HCOO]- 435.14493 207.9
[M+CH3COO]- 449.16058 223.9
[M+Na-2H]- 411.12140 196.7
[M]+ 390.14618 198.5
[M]- 390.14728 198.5
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