PubChemLite - Mitraphylline (C21H24N2O4)

Structural Information

Molecular Formula

SMILES

C[C@H]1[C@H]2CN3CC[C@]4([C@@H]3C[C@@H]2C(=CO1)C(=O)OC)C5=CC=CC=C5NC4=O

InChI

InChI=1S/C21H24N2O4/c1-12-14-10-23-8-7-21(16-5-3-4-6-17(16)22-20(21)25)18(23)9-13(14)15(11-27-12)19(24)26-2/h3-6,11-14,18H,7-10H2,1-2H3,(H,22,25)/t12-,13-,14+,18-,21+/m0/s1

InChIKey

JMIAZDVHNCCPDM-DAFCLMLCSA-N

Compound name

methyl (1S,4aS,5aS,6R,10aR)-1-methyl-2'-oxospiro[1,4a,5,5a,7,8,10,10a-octahydropyrano[3,4-f]indolizine-6,3'-1H-indole]-4-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]+	369.18088	188.1
[M+Na]+	391.16282	194.9
[M-H]-	367.16632	192.6
[M+NH4]+	386.20742	204.5
[M+K]+	407.13676	190.3
[M+H-H2O]+	351.17086	180.6
[M+HCOO]-	413.17180	196.8
[M+CH3COO]-	427.18745	196.7
[M+Na-2H]-	389.14827	186.2
[M]+	368.17305	185.3
[M]-	368.17415	185.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

369.18088

188.1

[M+Na]+

391.16282

194.9

[M-H]-

367.16632

192.6

[M+NH4]+

386.20742

204.5

[M+K]+

407.13676

190.3

[M+H-H2O]+

351.17086

180.6

[M+HCOO]-

413.17180

196.8

[M+CH3COO]-

427.18745

196.7

[M+Na-2H]-

389.14827

186.2

[M]+

368.17305

185.3

[M]-

368.17415

185.3

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

Mitraphylline

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe