PubChemLite - Ym-430 (C29H35N3O8)

Structural Information

Molecular Formula

SMILES

CC1=C([C@@H](C(=C(N1)C)C(=O)OCCCCNC[C@@H](COC2=CC=CC=C2)O)C3=CC(=CC=C3)[N+](=O)[O-])C(=O)OC

InChI

InChI=1S/C29H35N3O8/c1-19-25(28(34)38-3)27(21-10-9-11-22(16-21)32(36)37)26(20(2)31-19)29(35)39-15-8-7-14-30-17-23(33)18-40-24-12-5-4-6-13-24/h4-6,9-13,16,23,27,30-31,33H,7-8,14-15,17-18H2,1-3H3/t23-,27-/m0/s1

InChIKey

HBXMSJLNXYLVTA-HOFKKMOUSA-N

Compound name

5-O-[4-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]butyl] 3-O-methyl (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

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]+	554.24971	232.1
[M+Na]+	576.23165	230.6
[M-H]-	552.23515	236.3
[M+NH4]+	571.27625	231.4
[M+K]+	592.20559	223.6
[M+H-H2O]+	536.23969	224.3
[M+HCOO]-	598.24063	246.8
[M+CH3COO]-	612.25628	245.0
[M+Na-2H]-	574.21710	230.1
[M]+	553.24188	233.3
[M]-	553.24298	233.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

554.24971

232.1

[M+Na]+

576.23165

230.6

[M-H]-

552.23515

236.3

[M+NH4]+

571.27625

231.4

[M+K]+

592.20559

223.6

[M+H-H2O]+

536.23969

224.3

[M+HCOO]-

598.24063

246.8

[M+CH3COO]-

612.25628

245.0

[M+Na-2H]-

574.21710

230.1

[M]+

553.24188

233.3

[M]-

553.24298

233.3

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

Ym-430

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe