PubChemLite - 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	196.9
[M+Na]+	419.19412	207.3
[M+NH4]+	414.23872	202.8
[M+K]+	435.16806	202.7
[M-H]-	395.19762	196.9
[M+Na-2H]-	417.17957	196.3
[M]+	396.20435	198.0
[M]-	396.20545	198.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

397.21218

196.9

[M+Na]+

419.19412

207.3

[M+NH4]+

414.23872

202.8

[M+K]+

435.16806

202.7

[M-H]-

395.19762

196.9

[M+Na-2H]-

417.17957

196.3

[M]+

396.20435

198.0

[M]-

396.20545

198.0

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