CID 131753144

Citbismine d

Structural Information

Molecular Formula
C40H38N2O11
SMILES
CC1(C=CC2=C3C(=C(C(=C2O1)C4C(OC5=C4C6=C(C(=C5)O)C(=O)C7=C(N6C)C(=C(C=C7)O)OC)C(C)(C)O)O)C(=O)C8=C(N3C)C(=C(C=C8)O)OC)C
InChI
InChI=1S/C40H38N2O11/c1-39(2)14-13-18-28-27(33(47)17-10-12-19(43)36(50-7)29(17)41(28)5)34(48)26(35(18)53-39)25-24-22(52-38(25)40(3,4)49)15-21(45)23-31(24)42(6)30-16(32(23)46)9-11-20(44)37(30)51-8/h9-15,25,38,43-45,48-49H,1-8H3
InChIKey
YDFOOKXFYDNPMQ-UHFFFAOYSA-N
Compound name
5-[5,9-dihydroxy-2-(2-hydroxypropan-2-yl)-10-methoxy-11-methyl-6-oxo-1,2-dihydrofuro[2,3-c]acridin-1-yl]-6,10-dihydroxy-11-methoxy-3,3,12-trimethylpyrano[2,3-c]acridin-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

722.24756 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 723.25484 255.2
[M+Na]+ 745.23678 266.1
[M-H]- 721.24028 254.4
[M+NH4]+ 740.28138 259.7
[M+K]+ 761.21072 254.8
[M+H-H2O]+ 705.24482 247.3
[M+HCOO]- 767.24576 261.2
[M+CH3COO]- 781.26141 264.5
[M+Na-2H]- 743.22223 267.6
[M]+ 722.24701 280.1
[M]- 722.24811 280.1
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.