Fumaritine (C20H21NO5)

Structural Information

Molecular Formula

SMILES

CN1CCC2=CC(=C(C=C2C13CC4=C([C@@H]3O)C5=C(C=C4)OCO5)O)OC

InChI

InChI=1S/C20H21NO5/c1-21-6-5-11-7-16(24-2)14(22)8-13(11)20(21)9-12-3-4-15-18(26-10-25-15)17(12)19(20)23/h3-4,7-8,19,22-23H,5-6,9-10H2,1-2H3/t19-,20?/m0/s1

InChIKey

YUIGSRGRYOBFRF-XJDOXCRVSA-N

Compound name

(8'S)-6-methoxy-2-methylspiro[3,4-dihydroisoquinoline-1,7'-6,8-dihydrocyclopenta[g][1,3]benzodioxole]-7,8'-diol

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]+	356.149246	180.7
[M+Na]+	378.131188	190.3
[M-H]-	354.134694	187.3
[M+NH4]+	373.175793	197.7
[M+K]+	394.105128	187.3
[M+H-H2O]+	338.139230	175.0
[M+HCOO]-	400.140171	192.4
[M+CH3COO]-	414.155821	191.4
[M+Na-2H]-	376.116636	182.6
[M]+	355.14142142	182.9
[M]-	355.14251858	182.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

356.149246

180.7

[M+Na]+

378.131188

190.3

[M-H]-

354.134694

187.3

[M+NH4]+

373.175793

197.7

[M+K]+

394.105128

187.3

[M+H-H2O]+

338.139230

175.0

[M+HCOO]-

400.140171

192.4

[M+CH3COO]-

414.155821

191.4

[M+Na-2H]-

376.116636

182.6

[M]+

355.14142142

182.9

[M]-

355.14251858

182.9

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

Fumaritine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe