PubChemLite - Dimethylaminoethyl reserpilinate (C26H35N3O5)

Structural Information

Molecular Formula

SMILES

C[C@H]1[C@@H]2CN3CCC4=C([C@H]3C[C@@H]2C(=CO1)C(=O)OCCN(C)C)NC5=CC(=C(C=C45)OC)OC

InChI

InChI=1S/C26H35N3O5/c1-15-19-13-29-7-6-16-18-11-23(31-4)24(32-5)12-21(18)27-25(16)22(29)10-17(19)20(14-34-15)26(30)33-9-8-28(2)3/h11-12,14-15,17,19,22,27H,6-10,13H2,1-5H3/t15-,17-,19-,22+/m0/s1

InChIKey

GKMCARMHFZCZDR-MNNBHYOVSA-N

Compound name

2-(dimethylamino)ethyl (1R,15S,16S,20S)-6,7-dimethoxy-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,18-pentaene-19-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]+	470.26494	214.7
[M+Na]+	492.24688	219.3
[M-H]-	468.25038	218.4
[M+NH4]+	487.29148	224.1
[M+K]+	508.22082	216.5
[M+H-H2O]+	452.25492	204.8
[M+HCOO]-	514.25586	222.9
[M+CH3COO]-	528.27151	244.3
[M+Na-2H]-	490.23233	213.2
[M]+	469.25711	218.6
[M]-	469.25821	218.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

470.26494

214.7

[M+Na]+

492.24688

219.3

[M-H]-

468.25038

218.4

[M+NH4]+

487.29148

224.1

[M+K]+

508.22082

216.5

[M+H-H2O]+

452.25492

204.8

[M+HCOO]-

514.25586

222.9

[M+CH3COO]-

528.27151

244.3

[M+Na-2H]-

490.23233

213.2

[M]+

469.25711

218.6

[M]-

469.25821

218.6

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

Dimethylaminoethyl reserpilinate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe