CID 102003358

Margrapine a

Structural Information

Molecular Formula
C21H23NO7
SMILES
CC1(C(O1)C(C2=C(C=C(C3=C2N(C4=C(C3=O)C=CC(=C4OC)O)C)O)OC)O)C
InChI
InChI=1S/C21H23NO7/c1-21(2)20(29-21)18(26)14-12(27-4)8-11(24)13-16(14)22(3)15-9(17(13)25)6-7-10(23)19(15)28-5/h6-8,18,20,23-24,26H,1-5H3
InChIKey
LROWEGBUANNUOY-UHFFFAOYSA-N
Compound name
4-[(3,3-dimethyloxiran-2-yl)-hydroxymethyl]-1,6-dihydroxy-3,5-dimethoxy-10-methylacridin-9-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

401.14746 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.15474 194.3
[M+Na]+ 424.13668 207.9
[M-H]- 400.14018 200.8
[M+NH4]+ 419.18128 201.3
[M+K]+ 440.11062 204.5
[M+H-H2O]+ 384.14472 187.3
[M+HCOO]- 446.14566 208.4
[M+CH3COO]- 460.16131 224.8
[M+Na-2H]- 422.12213 197.0
[M]+ 401.14691 206.9
[M]- 401.14801 206.9
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

No patent data available for this compound.