PubChemLite - Ncx-6560 (C37H42FN3O8)

Structural Information

Molecular Formula

SMILES

CC(C)C1=C(C(=C(N1CC[C@H](C[C@H](CC(=O)OCCCCO[N+](=O)[O-])O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4

InChI

InChI=1S/C37H42FN3O8/c1-25(2)35-34(37(45)39-29-13-7-4-8-14-29)33(26-11-5-3-6-12-26)36(27-15-17-28(38)18-16-27)40(35)20-19-30(42)23-31(43)24-32(44)48-21-9-10-22-49-41(46)47/h3-8,11-18,25,30-31,42-43H,9-10,19-24H2,1-2H3,(H,39,45)/t30-,31-/m1/s1

InChIKey

QBBIDMMGINYIJJ-FIRIVFDPSA-N

Compound name

4-nitrooxybutyl (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate

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]+	676.30288	261.0
[M+Na]+	698.28482	256.1
[M-H]-	674.28832	266.7
[M+NH4]+	693.32942	256.1
[M+K]+	714.25876	249.1
[M+H-H2O]+	658.29286	251.7
[M+HCOO]-	720.29380	273.0
[M+CH3COO]-	734.30945	266.5
[M+Na-2H]-	696.27027	254.0
[M]+	675.29505	261.9
[M]-	675.29615	261.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

676.30288

261.0

[M+Na]+

698.28482

256.1

[M-H]-

674.28832

266.7

[M+NH4]+

693.32942

256.1

[M+K]+

714.25876

249.1

[M+H-H2O]+

658.29286

251.7

[M+HCOO]-

720.29380

273.0

[M+CH3COO]-

734.30945

266.5

[M+Na-2H]-

696.27027

254.0

[M]+

675.29505

261.9

[M]-

675.29615

261.9

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

Ncx-6560

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe