PubChemLite - Nsc713733 (C28H33N5O3)

Structural Information

Molecular Formula

SMILES

CC1=C2C(=C(N1C3=CC=CC=C3)C)C(=O)N(N=C2OCC(CN4CCN(CC4)C5=CC=CC=C5)O)C

InChI

InChI=1S/C28H33N5O3/c1-20-25-26(21(2)33(20)23-12-8-5-9-13-23)28(35)30(3)29-27(25)36-19-24(34)18-31-14-16-32(17-15-31)22-10-6-4-7-11-22/h4-13,24,34H,14-19H2,1-3H3

InChIKey

LZILRVVNLIBKFM-UHFFFAOYSA-N

Compound name

1-[2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]-3,5,7-trimethyl-6-phenylpyrrolo[3,4-d]pyridazin-4-one

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]+	488.26561	223.7
[M+Na]+	510.24755	230.4
[M-H]-	486.25105	229.6
[M+NH4]+	505.29215	225.5
[M+K]+	526.22149	222.1
[M+H-H2O]+	470.25559	209.5
[M+HCOO]-	532.25653	234.0
[M+CH3COO]-	546.27218	229.0
[M+Na-2H]-	508.23300	220.1
[M]+	487.25778	224.5
[M]-	487.25888	224.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

488.26561

223.7

[M+Na]+

510.24755

230.4

[M-H]-

486.25105

229.6

[M+NH4]+

505.29215

225.5

[M+K]+

526.22149

222.1

[M+H-H2O]+

470.25559

209.5

[M+HCOO]-

532.25653

234.0

[M+CH3COO]-

546.27218

229.0

[M+Na-2H]-

508.23300

220.1

[M]+

487.25778

224.5

[M]-

487.25888

224.5

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

Nsc713733

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe