CID 5466369

Nsc686756

Structural Information

Molecular Formula
C22H28O7
SMILES
CCC(C)C(=O)C1=C(C(=C(C2=C1OC(=O)C=C2C(CC)O)O)CC3C(O3)(C)C)O
InChI
InChI=1S/C22H28O7/c1-6-10(3)18(25)17-20(27)12(8-14-22(4,5)29-14)19(26)16-11(13(23)7-2)9-15(24)28-21(16)17/h9-10,13-14,23,26-27H,6-8H2,1-5H3
InChIKey
CZHRAZUTQYMENM-UHFFFAOYSA-N
Compound name
6-[(3,3-dimethyloxiran-2-yl)methyl]-5,7-dihydroxy-4-(1-hydroxypropyl)-8-(2-methylbutanoyl)chromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

404.1835 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.19078 189.8
[M+Na]+ 427.17272 199.4
[M-H]- 403.17622 196.4
[M+NH4]+ 422.21732 195.5
[M+K]+ 443.14666 198.0
[M+H-H2O]+ 387.18076 184.2
[M+HCOO]- 449.18170 201.6
[M+CH3COO]- 463.19735 226.1
[M+Na-2H]- 425.15817 189.2
[M]+ 404.18295 200.6
[M]- 404.18405 200.6
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.