CID 85149847

Citbismine c

Structural Information

Molecular Formula
C37H36N2O11
SMILES
CC(C)(C1C(C2=C(O1)C=C(C3=C2N(C4=C(C3=O)C=CC(=C4OC)O)C)O)C5=C(C=C6C(=C5O)C(=O)C7=C(N6C)C(=C(C=C7)OC)OC)OC)O
InChI
InChI=1S/C37H36N2O11/c1-37(2,45)36-27(25-22(50-36)14-19(41)24-30(25)39(4)28-15(32(24)43)9-11-18(40)34(28)48-7)26-21(47-6)13-17-23(33(26)44)31(42)16-10-12-20(46-5)35(49-8)29(16)38(17)3/h9-14,27,36,40-41,44-45H,1-8H3
InChIKey
BDURUBOYNAVRCF-UHFFFAOYSA-N
Compound name
5,9-dihydroxy-2-(2-hydroxypropan-2-yl)-1-(1-hydroxy-3,5,6-trimethoxy-10-methyl-9-oxoacridin-2-yl)-10-methoxy-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

684.23193 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 685.23921 252.9
[M+Na]+ 707.22115 263.8
[M-H]- 683.22465 251.8
[M+NH4]+ 702.26575 257.0
[M+K]+ 723.19509 251.8
[M+H-H2O]+ 667.22919 242.4
[M+HCOO]- 729.23013 258.6
[M+CH3COO]- 743.24578 262.0
[M+Na-2H]- 705.20660 263.6
[M]+ 684.23138 275.5
[M]- 684.23248 275.5
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.