Fumaricine (C21H23NO5)

Structural Information

Molecular Formula

SMILES

CN1CCC2=CC(=C(C=C2[C@@]13CC4=C([C@@H]3O)C5=C(C=C4)OCO5)OC)OC

InChI

InChI=1S/C21H23NO5/c1-22-7-6-12-8-16(24-2)17(25-3)9-14(12)21(22)10-13-4-5-15-19(27-11-26-15)18(13)20(21)23/h4-5,8-9,20,23H,6-7,10-11H2,1-3H3/t20-,21+/m0/s1

InChIKey

QDNMFIYGVRUVCE-LEWJYISDSA-N

Compound name

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

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]+	370.164896	185.2
[M+Na]+	392.146838	194.8
[M-H]-	368.150344	193.0
[M+NH4]+	387.191443	202.3
[M+K]+	408.120778	192.3
[M+H-H2O]+	352.154880	179.0
[M+HCOO]-	414.155821	198.0
[M+CH3COO]-	428.171471	196.1
[M+Na-2H]-	390.132286	186.8
[M]+	369.15707142	189.4
[M]-	369.15816858	189.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

370.164896

185.2

[M+Na]+

392.146838

194.8

[M-H]-

368.150344

193.0

[M+NH4]+

387.191443

202.3

[M+K]+

408.120778

192.3

[M+H-H2O]+

352.154880

179.0

[M+HCOO]-

414.155821

198.0

[M+CH3COO]-

428.171471

196.1

[M+Na-2H]-

390.132286

186.8

[M]+

369.15707142

189.4

[M]-

369.15816858

189.4

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

Fumaricine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe