PubChemLite - 210469-29-7 (C32H49N5O)

Structural Information

Molecular Formula

SMILES

CC1=C2C=CC(=NN2C(=N1)CCCCCCC(=O)C3=CC=CC=C3)NCCCCCCCCCCCCN

InChI

InChI=1S/C32H49N5O/c1-27-29-23-24-31(34-26-18-11-7-5-3-2-4-6-10-17-25-33)36-37(29)32(35-27)22-16-9-8-15-21-30(38)28-19-13-12-14-20-28/h12-14,19-20,23-24H,2-11,15-18,21-22,25-26,33H2,1H3,(H,34,36)

InChIKey

YGGZNKSKZMCNPT-UHFFFAOYSA-N

Compound name

7-[2-(12-aminododecylamino)-5-methylimidazo[1,5-b]pyridazin-7-yl]-1-phenylheptan-1-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]+	520.40102	236.1
[M+Na]+	542.38296	237.4
[M-H]-	518.38646	237.0
[M+NH4]+	537.42756	239.9
[M+K]+	558.35690	228.5
[M+H-H2O]+	502.39100	222.8
[M+HCOO]-	564.39194	252.9
[M+CH3COO]-	578.40759	254.7
[M+Na-2H]-	540.36841	233.3
[M]+	519.39319	242.4
[M]-	519.39429	242.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

520.40102

236.1

[M+Na]+

542.38296

237.4

[M-H]-

518.38646

237.0

[M+NH4]+

537.42756

239.9

[M+K]+

558.35690

228.5

[M+H-H2O]+

502.39100

222.8

[M+HCOO]-

564.39194

252.9

[M+CH3COO]-

578.40759

254.7

[M+Na-2H]-

540.36841

233.3

[M]+

519.39319

242.4

[M]-

519.39429

242.4

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

210469-29-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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