PubChemLite - Lefradafibanum (C23H25N3O6)

Structural Information

Molecular Formula

SMILES

COC(=O)C[C@@H]1C[C@H](NC1=O)COC2=CC=C(C=C2)C3=CC=C(C=C3)/C(=N/C(=O)OC)/N

InChI

InChI=1S/C23H25N3O6/c1-30-20(27)12-17-11-18(25-22(17)28)13-32-19-9-7-15(8-10-19)14-3-5-16(6-4-14)21(24)26-23(29)31-2/h3-10,17-18H,11-13H2,1-2H3,(H,25,28)(H2,24,26,29)/t17-,18-/m0/s1

InChIKey

PGCFXITVMNNKON-ROUUACIJSA-N

Compound name

methyl 2-[(3S,5S)-5-[[4-[4-[(Z)-N'-methoxycarbonylcarbamimidoyl]phenyl]phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate

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]+	440.18163	203.3
[M+Na]+	462.16357	206.1
[M-H]-	438.16707	210.9
[M+NH4]+	457.20817	211.3
[M+K]+	478.13751	203.5
[M+H-H2O]+	422.17161	193.2
[M+HCOO]-	484.17255	222.8
[M+CH3COO]-	498.18820	232.5
[M+Na-2H]-	460.14902	199.3
[M]+	439.17380	204.0
[M]-	439.17490	204.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

440.18163

203.3

[M+Na]+

462.16357

206.1

[M-H]-

438.16707

210.9

[M+NH4]+

457.20817

211.3

[M+K]+

478.13751

203.5

[M+H-H2O]+

422.17161

193.2

[M+HCOO]-

484.17255

222.8

[M+CH3COO]-

498.18820

232.5

[M+Na-2H]-

460.14902

199.3

[M]+

439.17380

204.0

[M]-

439.17490

204.0

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

Lefradafibanum

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe