CID 5281838

Buntanine

Structural Information

Molecular Formula
C20H21NO5
SMILES
CC(=CCC1=C(C=C2C(=C1O)C(=O)C3=C(N2C)C(=C(C=C3)O)OC)O)C
InChI
InChI=1S/C20H21NO5/c1-10(2)5-6-11-15(23)9-13-16(18(11)24)19(25)12-7-8-14(22)20(26-4)17(12)21(13)3/h5,7-9,22-24H,6H2,1-4H3
InChIKey
XUUGIWDILRFFER-UHFFFAOYSA-N
Compound name
1,3,6-trihydroxy-5-methoxy-10-methyl-2-(3-methylbut-2-enyl)acridin-9-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2
Patents

355.14197 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.14925 183.1
[M+Na]+ 378.13119 194.6
[M-H]- 354.13469 184.9
[M+NH4]+ 373.17579 195.9
[M+K]+ 394.10513 189.3
[M+H-H2O]+ 338.13923 175.8
[M+HCOO]- 400.14017 198.9
[M+CH3COO]- 414.15582 214.5
[M+Na-2H]- 376.11664 184.7
[M]+ 355.14142 189.0
[M]- 355.14252 189.0
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

patents stripe