PubChemLite - Strictosidine aglycone(1+) (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]+	369.18088	189.4
[M+Na]+	391.16282	201.0
[M+NH4]+	386.20742	195.2
[M+K]+	407.13676	197.0
[M-H]-	367.16632	192.0
[M+Na-2H]-	389.14827	190.6
[M]+	368.17305	191.5
[M]-	368.17415	191.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

369.18088

189.4

[M+Na]+

391.16282

201.0

[M+NH4]+

386.20742

195.2

[M+K]+

407.13676

197.0

[M-H]-

367.16632

192.0

[M+Na-2H]-

389.14827

190.6

[M]+

368.17305

191.5

[M]-

368.17415

191.5

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

Strictosidine aglycone(1+)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe