PubChemLite - 7-hydroxymitragynine (C23H30N2O5)

Structural Information

Molecular Formula

SMILES

CC[C@@H]1CN2CC[C@]3(C(=NC4=C3C(=CC=C4)OC)[C@@H]2C[C@@H]1/C(=C\OC)/C(=O)OC)O

InChI

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

InChIKey

RYENLSMHLCNXJT-CYXFISRXSA-N

Compound name

methyl (E)-2-[(2S,3S,7aS,12bS)-3-ethyl-7a-hydroxy-8-methoxy-2,3,4,6,7,12b-hexahydro-1H-indolo[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]+	415.22276	201.3
[M+Na]+	437.20470	206.6
[M-H]-	413.20820	202.2
[M+NH4]+	432.24930	215.0
[M+K]+	453.17864	202.4
[M+H-H2O]+	397.21274	193.0
[M+HCOO]-	459.21368	210.0
[M+CH3COO]-	473.22933	225.4
[M+Na-2H]-	435.19015	199.9
[M]+	414.21493	203.0
[M]-	414.21603	203.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

415.22276

201.3

[M+Na]+

437.20470

206.6

[M-H]-

413.20820

202.2

[M+NH4]+

432.24930

215.0

[M+K]+

453.17864

202.4

[M+H-H2O]+

397.21274

193.0

[M+HCOO]-

459.21368

210.0

[M+CH3COO]-

473.22933

225.4

[M+Na-2H]-

435.19015

199.9

[M]+

414.21493

203.0

[M]-

414.21603

203.0

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

7-hydroxymitragynine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe