PubChemLite - Mitragynine (C23H30N2O4)

Structural Information

Molecular Formula

SMILES

CC[C@@H]1CN2CCC3=C([C@@H]2C[C@@H]1/C(=C\OC)/C(=O)OC)NC4=C3C(=CC=C4)OC

InChI

InChI=1S/C23H30N2O4/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/h6-8,13-14,16,19,24H,5,9-12H2,1-4H3/b17-13+/t14-,16+,19+/m1/s1

InChIKey

LELBFTMXCIIKKX-QVRQZEMUSA-N

Compound name

methyl (E)-2-[(2S,3S,12bS)-3-ethyl-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]+	399.22783	198.5
[M+Na]+	421.20977	203.8
[M-H]-	397.21327	199.6
[M+NH4]+	416.25437	211.0
[M+K]+	437.18371	198.6
[M+H-H2O]+	381.21781	189.9
[M+HCOO]-	443.21875	208.5
[M+CH3COO]-	457.23440	223.3
[M+Na-2H]-	419.19522	196.4
[M]+	398.22000	199.7
[M]-	398.22110	199.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

399.22783

198.5

[M+Na]+

421.20977

203.8

[M-H]-

397.21327

199.6

[M+NH4]+

416.25437

211.0

[M+K]+

437.18371

198.6

[M+H-H2O]+

381.21781

189.9

[M+HCOO]-

443.21875

208.5

[M+CH3COO]-

457.23440

223.3

[M+Na-2H]-

419.19522

196.4

[M]+

398.22000

199.7

[M]-

398.22110

199.7

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

Mitragynine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe