PubChemLite - 1610338-51-6 (C33H33N3O4)

Structural Information

Molecular Formula

SMILES

CC(CC1=C(C=C(C=C1)C(=O)N2CCN(CC2)C(C3=CC=CC=C3)(C4=CC=CC=C4)C5=CC=CC=C5)[N+](=O)[O-])O

InChI

InChI=1S/C33H33N3O4/c1-25(37)23-26-17-18-27(24-31(26)36(39)40)32(38)34-19-21-35(22-20-34)33(28-11-5-2-6-12-28,29-13-7-3-8-14-29)30-15-9-4-10-16-30/h2-18,24-25,37H,19-23H2,1H3

InChIKey

MLENBYOQUVLOFO-UHFFFAOYSA-N

Compound name

[4-(2-hydroxypropyl)-3-nitrophenyl]-(4-tritylpiperazin-1-yl)methanone

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]+	536.25441	228.2
[M+Na]+	558.23635	225.4
[M-H]-	534.23985	237.0
[M+NH4]+	553.28095	226.1
[M+K]+	574.21029	215.0
[M+H-H2O]+	518.24439	217.6
[M+HCOO]-	580.24533	238.1
[M+CH3COO]-	594.26098	239.7
[M+Na-2H]-	556.22180	229.6
[M]+	535.24658	219.7
[M]-	535.24768	219.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

536.25441

228.2

[M+Na]+

558.23635

225.4

[M-H]-

534.23985

237.0

[M+NH4]+

553.28095

226.1

[M+K]+

574.21029

215.0

[M+H-H2O]+

518.24439

217.6

[M+HCOO]-

580.24533

238.1

[M+CH3COO]-

594.26098

239.7

[M+Na-2H]-

556.22180

229.6

[M]+

535.24658

219.7

[M]-

535.24768

219.7

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

1610338-51-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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