PubChemLite - 566200-79-1 (C37H33N3O3)

Structural Information

Molecular Formula

SMILES

CNC(=O)C1=CC2=C(C=C1)C=C(C=C2)[C@@](CCO)(C3=CN(C=N3)C(C4=CC=CC=C4)(C5=CC=CC=C5)C6=CC=CC=C6)O

InChI

InChI=1S/C37H33N3O3/c1-38-35(42)29-18-17-28-24-33(20-19-27(28)23-29)36(43,21-22-41)34-25-40(26-39-34)37(30-11-5-2-6-12-30,31-13-7-3-8-14-31)32-15-9-4-10-16-32/h2-20,23-26,41,43H,21-22H2,1H3,(H,38,42)/t36-/m0/s1

InChIKey

UXPBYIZHMMSNDJ-BHVANESWSA-N

Compound name

6-[(1S)-1,3-dihydroxy-1-(1-tritylimidazol-4-yl)propyl]-N-methylnaphthalene-2-carboxamide

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]+	568.25948	235.8
[M+Na]+	590.24142	238.0
[M-H]-	566.24492	246.3
[M+NH4]+	585.28602	235.9
[M+K]+	606.21536	230.0
[M+H-H2O]+	550.24946	222.6
[M+HCOO]-	612.25040	248.5
[M+CH3COO]-	626.26605	239.9
[M+Na-2H]-	588.22687	239.4
[M]+	567.25165	234.3
[M]-	567.25275	234.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

568.25948

235.8

[M+Na]+

590.24142

238.0

[M-H]-

566.24492

246.3

[M+NH4]+

585.28602

235.9

[M+K]+

606.21536

230.0

[M+H-H2O]+

550.24946

222.6

[M+HCOO]-

612.25040

248.5

[M+CH3COO]-

626.26605

239.9

[M+Na-2H]-

588.22687

239.4

[M]+

567.25165

234.3

[M]-

567.25275

234.3

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

566200-79-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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