PubChemLite - Eucaf (C31H48Cl2N2O8)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCC(=O)OCC(=O)OC[C@H]([C@@H](C1=CC=C(C=C1)[N+](=O)[O-])O)NC(=O)C(Cl)Cl

InChI

InChI=1S/C31H48Cl2N2O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(36)43-23-28(37)42-22-26(34-31(39)30(32)33)29(38)24-18-20-25(21-19-24)35(40)41/h18-21,26,29-30,38H,2-17,22-23H2,1H3,(H,34,39)/t26-,29-/m1/s1

InChIKey

QEFDFGVDVZTFAK-GGXMVOPNSA-N

Compound name

[2-[(2R,3R)-2-[(2,2-dichloroacetyl)amino]-3-hydroxy-3-(4-nitrophenyl)propoxy]-2-oxoethyl] octadecanoate

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]+	647.28603	242.2
[M+Na]+	669.26797	251.5
[M-H]-	645.27147	245.1
[M+NH4]+	664.31257	253.7
[M+K]+	685.24191	250.7
[M+H-H2O]+	629.27601	238.4
[M+HCOO]-	691.27695	242.7
[M+CH3COO]-	705.29260	258.3
[M+Na-2H]-	667.25342	232.1
[M]+	646.27820	240.4
[M]-	646.27930	240.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

647.28603

242.2

[M+Na]+

669.26797

251.5

[M-H]-

645.27147

245.1

[M+NH4]+

664.31257

253.7

[M+K]+

685.24191

250.7

[M+H-H2O]+

629.27601

238.4

[M+HCOO]-

691.27695

242.7

[M+CH3COO]-

705.29260

258.3

[M+Na-2H]-

667.25342

232.1

[M]+

646.27820

240.4

[M]-

646.27930

240.4

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

Eucaf

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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