PubChemLite - Secologanin (C17H24O10)

Structural Information

Molecular Formula

SMILES

COC(=O)C1=CO[C@H]([C@@H]([C@@H]1CC=O)C=C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O

InChI

InChI=1S/C17H24O10/c1-3-8-9(4-5-18)10(15(23)24-2)7-25-16(8)27-17-14(22)13(21)12(20)11(6-19)26-17/h3,5,7-9,11-14,16-17,19-22H,1,4,6H2,2H3/t8-,9+,11-,12-,13+,14-,16+,17+/m1/s1

InChIKey

CSKKDSFETGLMSB-NRZPKYKESA-N

Compound name

methyl (2S,3R,4S)-3-ethenyl-4-(2-oxoethyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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]+	389.14421	186.0
[M+Na]+	411.12615	190.1
[M-H]-	387.12965	188.2
[M+NH4]+	406.17075	192.1
[M+K]+	427.10009	190.6
[M+H-H2O]+	371.13419	178.8
[M+HCOO]-	433.13513	195.4
[M+CH3COO]-	447.15078	214.4
[M+Na-2H]-	409.11160	183.0
[M]+	388.13638	187.8
[M]-	388.13748	187.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

389.14421

186.0

[M+Na]+

411.12615

190.1

[M-H]-

387.12965

188.2

[M+NH4]+

406.17075

192.1

[M+K]+

427.10009

190.6

[M+H-H2O]+

371.13419

178.8

[M+HCOO]-

433.13513

195.4

[M+CH3COO]-

447.15078

214.4

[M+Na-2H]-

409.11160

183.0

[M]+

388.13638

187.8

[M]-

388.13748

187.8

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

Secologanin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe