PubChemLite - 173174-88-4 (C26H33N5O3)

Structural Information

Molecular Formula

SMILES

CC1=CC2=C(C(=N1)N3CCCCC3)C(=O)N(C2=O)CC(CN4CCN(CC4)C5=CC=CC=C5)O

InChI

InChI=1S/C26H33N5O3/c1-19-16-22-23(24(27-19)30-10-6-3-7-11-30)26(34)31(25(22)33)18-21(32)17-28-12-14-29(15-13-28)20-8-4-2-5-9-20/h2,4-5,8-9,16,21,32H,3,6-7,10-15,17-18H2,1H3

InChIKey

BWKCDKWAWLRORV-UHFFFAOYSA-N

Compound name

2-[2-hydroxy-3-(4-phenylpiperazin-1-yl)propyl]-6-methyl-4-piperidin-1-ylpyrrolo[3,4-c]pyridine-1,3-dione

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]+	464.26561	217.5
[M+Na]+	486.24755	219.8
[M-H]-	462.25105	221.3
[M+NH4]+	481.29215	219.5
[M+K]+	502.22149	212.3
[M+H-H2O]+	446.25559	203.4
[M+HCOO]-	508.25653	221.9
[M+CH3COO]-	522.27218	221.0
[M+Na-2H]-	484.23300	210.7
[M]+	463.25778	209.9
[M]-	463.25888	209.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

464.26561

217.5

[M+Na]+

486.24755

219.8

[M-H]-

462.25105

221.3

[M+NH4]+

481.29215

219.5

[M+K]+

502.22149

212.3

[M+H-H2O]+

446.25559

203.4

[M+HCOO]-

508.25653

221.9

[M+CH3COO]-

522.27218

221.0

[M+Na-2H]-

484.23300

210.7

[M]+

463.25778

209.9

[M]-

463.25888

209.9

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

173174-88-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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