CID 11732365

Diacetyl boldine

Structural Information

Molecular Formula
C23H25NO6
SMILES
CC(=O)OC1=C(C2=C3[C@H](CC4=CC(=C(C=C42)OC)OC(=O)C)N(CCC3=C1)C)OC
InChI
InChI=1S/C23H25NO6/c1-12(25)29-19-10-15-8-17-21-14(6-7-24(17)3)9-20(30-13(2)26)23(28-5)22(21)16(15)11-18(19)27-4/h9-11,17H,6-8H2,1-5H3/t17-/m0/s1
InChIKey
XMEDXTRRSJHOLZ-KRWDZBQOSA-N
Compound name
[(6aS)-9-acetyloxy-1,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-2-yl] acetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

649
Patents

411.16818 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 412.17546 197.3
[M+Na]+ 434.15740 204.2
[M-H]- 410.16090 200.9
[M+NH4]+ 429.20200 209.8
[M+K]+ 450.13134 202.0
[M+H-H2O]+ 394.16544 187.9
[M+HCOO]- 456.16638 209.4
[M+CH3COO]- 470.18203 231.4
[M+Na-2H]- 432.14285 198.1
[M]+ 411.16763 204.4
[M]- 411.16873 204.4
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

patents stripe