CID 73193398

Citbismine f

Structural Information

Molecular Formula
C36H34N2O10
SMILES
CC(C)(C1C(C2=C(O1)C=C(C3=C2N(C4=C(C3=O)C=CC=C4O)C)O)C5=C(C=C6C(=C5O)C(=O)C7=C(N6C)C(=C(C=C7)OC)OC)OC)O
InChI
InChI=1S/C36H34N2O10/c1-36(2,44)35-27(25-22(48-35)14-19(40)24-30(25)38(4)28-15(32(24)42)9-8-10-18(28)39)26-21(46-6)13-17-23(33(26)43)31(41)16-11-12-20(45-5)34(47-7)29(16)37(17)3/h8-14,27,35,39-40,43-44H,1-7H3
InChIKey
RHEWDZDNLMBJJF-UHFFFAOYSA-N
Compound name
5,10-dihydroxy-2-(2-hydroxypropan-2-yl)-1-(1-hydroxy-3,5,6-trimethoxy-10-methyl-9-oxoacridin-2-yl)-11-methyl-1,2-dihydrofuro[2,3-c]acridin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

654.2214 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 655.22868 266.9
[M+Na]+ 677.21062 276.7
[M-H]- 653.21412 273.7
[M+NH4]+ 672.25522 267.4
[M+K]+ 693.18456 276.2
[M+H-H2O]+ 637.21866 255.2
[M+HCOO]- 699.21960 271.3
[M+CH3COO]- 713.23525 271.0
[M+Na-2H]- 675.19607 257.9
[M]+ 654.22085 270.2
[M]- 654.22195 270.2
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.