PubChemLite - 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]+	370.16490	185.2
[M+Na]+	392.14684	194.8
[M-H]-	368.15034	193.0
[M+NH4]+	387.19144	202.3
[M+K]+	408.12078	192.3
[M+H-H2O]+	352.15488	179.0
[M+HCOO]-	414.15582	198.0
[M+CH3COO]-	428.17147	196.1
[M+Na-2H]-	390.13229	186.8
[M]+	369.15707	189.4
[M]-	369.15817	189.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

370.16490

185.2

[M+Na]+

392.14684

194.8

[M-H]-

368.15034

193.0

[M+NH4]+

387.19144

202.3

[M+K]+

408.12078

192.3

[M+H-H2O]+

352.15488

179.0

[M+HCOO]-

414.15582

198.0

[M+CH3COO]-

428.17147

196.1

[M+Na-2H]-

390.13229

186.8

[M]+

369.15707

189.4

[M]-

369.15817

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