CID 102003359

Margrapine b

Structural Information

Molecular Formula
C22H25NO7
SMILES
CC1(C(O1)C(C2=C(C=C(C3=C2N(C4=C(C3=O)C=CC(=C4OC)OC)C)O)OC)O)C
InChI
InChI=1S/C22H25NO7/c1-22(2)21(30-22)19(26)15-13(28-5)9-11(24)14-17(15)23(3)16-10(18(14)25)7-8-12(27-4)20(16)29-6/h7-9,19,21,24,26H,1-6H3
InChIKey
IPKWOZPFADULKT-UHFFFAOYSA-N
Compound name
4-[(3,3-dimethyloxiran-2-yl)-hydroxymethyl]-1-hydroxy-3,5,6-trimethoxy-10-methylacridin-9-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

415.16312 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.17040 199.5
[M+Na]+ 438.15234 212.9
[M-H]- 414.15584 206.9
[M+NH4]+ 433.19694 206.5
[M+K]+ 454.12628 210.0
[M+H-H2O]+ 398.16038 191.8
[M+HCOO]- 460.16132 214.5
[M+CH3COO]- 474.17697 229.4
[M+Na-2H]- 436.13779 201.8
[M]+ 415.16257 213.8
[M]- 415.16367 213.8
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.