Raucaffrinoline (C21H24N2O3)

Structural Information

Molecular Formula

SMILES

C[C@H]1[C@@H]([C@@H]2C[C@@H]3N1[C@@H]4C2[C@H]([C@@]5(C4)C3=NC6=CC=CC=C56)OC(=O)C)CO

InChI

InChI=1S/C21H24N2O3/c1-10-13(9-24)12-7-16-19-21(14-5-3-4-6-15(14)22-19)8-17(23(10)16)18(12)20(21)26-11(2)25/h3-6,10,12-13,16-18,20,24H,7-9H2,1-2H3/t10-,12-,13-,16-,17-,18?,20+,21+/m0/s1

InChIKey

XIMPCXFLDSKALH-FXRWJBKJSA-N

Compound name

[(1R,10S,12S,13R,14S,16S,18R)-13-(hydroxymethyl)-14-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6,8-tetraen-18-yl] acetate

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]+	353.185956	176.9
[M+Na]+	375.167898	181.1
[M-H]-	351.171404	174.2
[M+NH4]+	370.212503	198.5
[M+K]+	391.141838	175.4
[M+H-H2O]+	335.175940	168.1
[M+HCOO]-	397.176881	179.2
[M+CH3COO]-	411.192531	183.8
[M+Na-2H]-	373.153346	179.1
[M]+	352.17813142	180.2
[M]-	352.17922858	180.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

353.185956

176.9

[M+Na]+

375.167898

181.1

[M-H]-

351.171404

174.2

[M+NH4]+

370.212503

198.5

[M+K]+

391.141838

175.4

[M+H-H2O]+

335.175940

168.1

[M+HCOO]-

397.176881

179.2

[M+CH3COO]-

411.192531

183.8

[M+Na-2H]-

373.153346

179.1

[M]+

352.17813142

180.2

[M]-

352.17922858

180.2

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

Raucaffrinoline

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe