PubChemLite - Mitragynine pseudoindoxyl (C23H30N2O5)

Structural Information

Molecular Formula

SMILES

CC[C@@H]1CN2CC[C@]3([C@@H]2C[C@@H]1/C(=C\OC)/C(=O)OC)C(=O)C4=C(N3)C=CC=C4OC

InChI

InChI=1S/C23H30N2O5/c1-5-14-12-25-10-9-23(19(25)11-15(14)16(13-28-2)22(27)30-4)21(26)20-17(24-23)7-6-8-18(20)29-3/h6-8,13-15,19,24H,5,9-12H2,1-4H3/b16-13+/t14-,15+,19+,23+/m1/s1

InChIKey

BAEJBRCYKACTAA-WGUOAFTMSA-N

Compound name

methyl (E)-2-[(2S,6'S,7'S,8'aS)-6'-ethyl-4-methoxy-3-oxospiro[1H-indole-2,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-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]+	415.22276	201.4
[M+Na]+	437.20470	208.4
[M+NH4]+	432.24930	207.7
[M+K]+	453.17864	205.6
[M-H]-	413.20820	200.5
[M+Na-2H]-	435.19015	200.4
[M]+	414.21493	201.7
[M]-	414.21603	201.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

415.22276

201.4

[M+Na]+

437.20470

208.4

[M+NH4]+

432.24930

207.7

[M+K]+

453.17864

205.6

[M-H]-

413.20820

200.5

[M+Na-2H]-

435.19015

200.4

[M]+

414.21493

201.7

[M]-

414.21603

201.7

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

Mitragynine pseudoindoxyl

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe