Paynantheine (C23H28N2O4)

Structural Information

Molecular Formula

SMILES

CO/C=C(\[C@H]1C[C@H]2C3=C(CCN2C[C@@H]1C=C)C4=C(N3)C=CC=C4OC)/C(=O)OC

InChI

InChI=1S/C23H28N2O4/c1-5-14-12-25-10-9-15-21-18(7-6-8-20(21)28-3)24-22(15)19(25)11-16(14)17(13-27-2)23(26)29-4/h5-8,13-14,16,19,24H,1,9-12H2,2-4H3/b17-13+/t14-,16-,19-/m0/s1

InChIKey

JGZKIGWXPPFMRG-CYSPOEIOSA-N

Compound name

methyl (E)-2-[(2S,3R,12bS)-3-ethenyl-8-methoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	397.21218	197.3
[M+Na]+	419.19412	202.9
[M-H]-	395.19762	198.4
[M+NH4]+	414.23872	209.8
[M+K]+	435.16806	197.1
[M+H-H2O]+	379.20216	188.7
[M+HCOO]-	441.20310	207.5
[M+CH3COO]-	455.21875	222.7
[M+Na-2H]-	417.17957	195.3
[M]+	396.20435	197.8
[M]-	396.20545	197.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

397.21218

197.3

[M+Na]+

419.19412

202.9

[M-H]-

395.19762

198.4

[M+NH4]+

414.23872

209.8

[M+K]+

435.16806

197.1

[M+H-H2O]+

379.20216

188.7

[M+HCOO]-

441.20310

207.5

[M+CH3COO]-

455.21875

222.7

[M+Na-2H]-

417.17957

195.3

[M]+

396.20435

197.8

[M]-

396.20545

197.8

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Paynantheine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe