PubChemLite - Equisetin (C22H31NO4)

Structural Information

Molecular Formula

SMILES

C/C=C/[C@@H]1C=C[C@@H]2C[C@@H](CC[C@H]2[C@]1(C)/C(=C\3/C(=O)[C@@H](N(C3=O)C)CO)/O)C

InChI

InChI=1S/C22H31NO4/c1-5-6-15-9-8-14-11-13(2)7-10-16(14)22(15,3)20(26)18-19(25)17(12-24)23(4)21(18)27/h5-6,8-9,13-17,24,26H,7,10-12H2,1-4H3/b6-5+,20-18+/t13-,14-,15-,16-,17+,22-/m1/s1

InChIKey

QNQBPPQLRODXET-AIMHRHHOSA-N

Compound name

(3E,5S)-3-[[(1S,2R,4aS,6R,8aR)-1,6-dimethyl-2-[(E)-prop-1-enyl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-hydroxymethylidene]-5-(hydroxymethyl)-1-methylpyrrolidine-2,4-dione

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]+	374.23258	191.5
[M+Na]+	396.21452	196.9
[M-H]-	372.21802	194.1
[M+NH4]+	391.25912	206.3
[M+K]+	412.18846	190.9
[M+H-H2O]+	356.22256	185.8
[M+HCOO]-	418.22350	200.9
[M+CH3COO]-	432.23915	216.8
[M+Na-2H]-	394.19997	185.0
[M]+	373.22475	186.5
[M]-	373.22585	186.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

374.23258

191.5

[M+Na]+

396.21452

196.9

[M-H]-

372.21802

194.1

[M+NH4]+

391.25912

206.3

[M+K]+

412.18846

190.9

[M+H-H2O]+

356.22256

185.8

[M+HCOO]-

418.22350

200.9

[M+CH3COO]-

432.23915

216.8

[M+Na-2H]-

394.19997

185.0

[M]+

373.22475

186.5

[M]-

373.22585

186.5

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

Equisetin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe