CID 44259907

Gnaphaliin 7-epoxymethylbutyl ether

Structural Information

Molecular Formula
C22H22O7
SMILES
CC1(C(O1)COC2=C(C3=C(C(=C2)O)C(=O)C(=C(O3)C4=CC=CC=C4)OC)OC)C
InChI
InChI=1S/C22H22O7/c1-22(2)15(29-22)11-27-14-10-13(23)16-17(24)21(26-4)18(12-8-6-5-7-9-12)28-20(16)19(14)25-3/h5-10,15,23H,11H2,1-4H3
InChIKey
ZSBMVYLMXIISEC-UHFFFAOYSA-N
Compound name
7-[(3,3-dimethyloxiran-2-yl)methoxy]-5-hydroxy-3,8-dimethoxy-2-phenylchromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

398.13657 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.143846 191.3
[M+Na]+ 421.125788 203.5
[M-H]- 397.129294 203.8
[M+NH4]+ 416.170393 198.2
[M+K]+ 437.099728 203.2
[M+H-H2O]+ 381.133830 182.9
[M+HCOO]- 443.134771 210.0
[M+CH3COO]- 457.150421 224.2
[M+Na-2H]- 419.111236 196.0
[M]+ 398.13602142 204.8
[M]- 398.13711858 204.8
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.