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

510
Patents

411.16818 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 412.175456 197.3
[M+Na]+ 434.157398 204.2
[M-H]- 410.160904 200.9
[M+NH4]+ 429.202003 209.8
[M+K]+ 450.131338 202.0
[M+H-H2O]+ 394.165440 187.9
[M+HCOO]- 456.166381 209.4
[M+CH3COO]- 470.182031 231.4
[M+Na-2H]- 432.142846 198.1
[M]+ 411.16763142 204.4
[M]- 411.16872858 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