CID 5479542

Atolaphyllidine

Structural Information

Molecular Formula
C18H15NO4
SMILES
CC1(C=CC2=C(O1)C=C(C3=C2NC4=C(C3=O)C=CC=C4O)O)C
InChI
InChI=1S/C18H15NO4/c1-18(2)7-6-9-13(23-18)8-12(21)14-16(9)19-15-10(17(14)22)4-3-5-11(15)20/h3-8,20-21H,1-2H3,(H,19,22)
InChIKey
QMIBOFBCPAGGAC-UHFFFAOYSA-N
Compound name
6,11-dihydroxy-3,3-dimethyl-12H-pyrano[2,3-c]acridin-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

14
Patents

309.1001 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.10738 170.0
[M+Na]+ 332.08932 182.7
[M-H]- 308.09282 173.4
[M+NH4]+ 327.13392 185.9
[M+K]+ 348.06326 177.4
[M+H-H2O]+ 292.09736 162.1
[M+HCOO]- 354.09830 184.5
[M+CH3COO]- 368.11395 181.4
[M+Na-2H]- 330.07477 178.7
[M]+ 309.09955 172.8
[M]- 309.10065 172.8
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

patents stripe