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	216.0
[M+Na]+	492.24688	226.5
[M+NH4]+	487.29148	222.2
[M+K]+	508.22082	222.3
[M-H]-	468.25038	219.1
[M+Na-2H]-	490.23233	214.0
[M]+	469.25711	218.2
[M]-	469.25821	218.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

470.26494

216.0

[M+Na]+

492.24688

226.5

[M+NH4]+

487.29148

222.2

[M+K]+

508.22082

222.3

[M-H]-

468.25038

219.1

[M+Na-2H]-

490.23233

214.0

[M]+

469.25711

218.2

[M]-

469.25821

218.2

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