PubChemLite - 1201670-87-2 (C26H33N5O3)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CN(CCN1C)C2=CC=C(C=C2)C(=O)NC3=NNC(=C3)CCC4=CC(=CC(=C4)OC)OC

InChI

InChI=1S/C26H33N5O3/c1-18-17-31(12-11-30(18)2)22-9-6-20(7-10-22)26(32)27-25-15-21(28-29-25)8-5-19-13-23(33-3)16-24(14-19)34-4/h6-7,9-10,13-16,18H,5,8,11-12,17H2,1-4H3,(H2,27,28,29,32)/t18-/m1/s1

InChIKey

PFZTXTPVKAGHPW-GOSISDBHSA-N

Compound name

N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-4-[(3R)-3,4-dimethylpiperazin-1-yl]benzamide

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	215.9
[M+Na]+	486.24755	219.9
[M-H]-	462.25105	221.8
[M+NH4]+	481.29215	219.0
[M+K]+	502.22149	213.2
[M+H-H2O]+	446.25559	202.7
[M+HCOO]-	508.25653	228.9
[M+CH3COO]-	522.27218	236.7
[M+Na-2H]-	484.23300	211.7
[M]+	463.25778	214.9
[M]-	463.25888	214.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

464.26561

215.9

[M+Na]+

486.24755

219.9

[M-H]-

462.25105

221.8

[M+NH4]+

481.29215

219.0

[M+K]+

502.22149

213.2

[M+H-H2O]+

446.25559

202.7

[M+HCOO]-

508.25653

228.9

[M+CH3COO]-

522.27218

236.7

[M+Na-2H]-

484.23300

211.7

[M]+

463.25778

214.9

[M]-

463.25888

214.9

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

1201670-87-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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