CID 5494882

6-(2,3-dihydroxy-2-methyl-butanoyl)-5-hydroxy-2,2-dimethyl-10-propyl-pyrano[2,3-f]chromen-8-one

Structural Information

Molecular Formula
C22H26O7
SMILES
CCCC1=CC(=O)OC2=C(C(=C3C=CC(OC3=C12)(C)C)O)C(=O)C(C)(C(C)O)O
InChI
InChI=1S/C22H26O7/c1-6-7-12-10-14(24)28-19-15(12)18-13(8-9-21(3,4)29-18)17(25)16(19)20(26)22(5,27)11(2)23/h8-11,23,25,27H,6-7H2,1-5H3
InChIKey
IWTJSSLJOMPXPG-UHFFFAOYSA-N
Compound name
6-(2,3-dihydroxy-2-methylbutanoyl)-5-hydroxy-2,2-dimethyl-10-propylpyrano[2,3-f]chromen-8-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

402.16785 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.17513 194.0
[M+Na]+ 425.15707 202.0
[M-H]- 401.16057 197.2
[M+NH4]+ 420.20167 204.8
[M+K]+ 441.13101 201.6
[M+H-H2O]+ 385.16511 188.0
[M+HCOO]- 447.16605 203.5
[M+CH3COO]- 461.18170 222.8
[M+Na-2H]- 423.14252 197.6
[M]+ 402.16730 200.3
[M]- 402.16840 200.3
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