Strictosidine aglycone (C21H24N2O4)

Structural Information

Molecular Formula

SMILES

COC(=O)C1=CO[C@H]([C@@H]([C@@H]1C[C@H]2C3=C(CCN2)C4=CC=CC=C4N3)C=C)O

InChI

InChI=1S/C21H24N2O4/c1-3-12-15(16(20(24)26-2)11-27-21(12)25)10-18-19-14(8-9-22-18)13-6-4-5-7-17(13)23-19/h3-7,11-12,15,18,21-23,25H,1,8-10H2,2H3/t12-,15+,18+,21-/m1/s1

InChIKey

HXLWDALZXJIPSY-LPIRWUFSSA-N

Compound name

methyl (2R,3R,4S)-3-ethenyl-2-hydroxy-4-[[(1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]methyl]-3,4-dihydro-2H-pyran-5-carboxylate

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]+	369.180876	188.8
[M+Na]+	391.162818	194.9
[M-H]-	367.166324	191.0
[M+NH4]+	386.207423	198.8
[M+K]+	407.136758	189.0
[M+H-H2O]+	351.170860	180.4
[M+HCOO]-	413.171801	198.5
[M+CH3COO]-	427.187451	196.4
[M+Na-2H]-	389.148266	188.0
[M]+	368.17305142	186.1
[M]-	368.17414858	186.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

369.180876

188.8

[M+Na]+

391.162818

194.9

[M-H]-

367.166324

191.0

[M+NH4]+

386.207423

198.8

[M+K]+

407.136758

189.0

[M+H-H2O]+

351.170860

180.4

[M+HCOO]-

413.171801

198.5

[M+CH3COO]-

427.187451

196.4

[M+Na-2H]-

389.148266

188.0

[M]+

368.17305142

186.1

[M]-

368.17414858

186.1

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

Strictosidine aglycone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe