PubChemLite - 566200-78-0 (C39H35N3O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C39H35N3O4/c1-3-46-36(43)25-38(45,34-22-21-28-23-30(37(44)40-2)20-19-29(28)24-34)35-26-42(27-41-35)39(31-13-7-4-8-14-31,32-15-9-5-10-16-32)33-17-11-6-12-18-33/h4-24,26-27,45H,3,25H2,1-2H3,(H,40,44)/t38-/m0/s1

InChIKey

BOGKEOCJODWKEP-LHEWISCISA-N

Compound name

ethyl (3S)-3-hydroxy-3-[6-(methylcarbamoyl)naphthalen-2-yl]-3-(1-tritylimidazol-4-yl)propanoate

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]+	610.27004	246.5
[M+Na]+	632.25198	247.6
[M-H]-	608.25548	257.9
[M+NH4]+	627.29658	245.0
[M+K]+	648.22592	241.1
[M+H-H2O]+	592.26002	232.5
[M+HCOO]-	654.26096	259.1
[M+CH3COO]-	668.27661	249.9
[M+Na-2H]-	630.23743	248.6
[M]+	609.26221	246.9
[M]-	609.26331	246.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

610.27004

246.5

[M+Na]+

632.25198

247.6

[M-H]-

608.25548

257.9

[M+NH4]+

627.29658

245.0

[M+K]+

648.22592

241.1

[M+H-H2O]+

592.26002

232.5

[M+HCOO]-

654.26096

259.1

[M+CH3COO]-

668.27661

249.9

[M+Na-2H]-

630.23743

248.6

[M]+

609.26221

246.9

[M]-

609.26331

246.9

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

566200-78-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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