PubChemLite - Chloramphenicol stearate (C29H46Cl2N2O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C29H46Cl2N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(34)39-22-25(32-29(36)28(30)31)27(35)23-18-20-24(21-19-23)33(37)38/h18-21,25,27-28,35H,2-17,22H2,1H3,(H,32,36)/t25-,27-/m1/s1

InChIKey

IDWDXHQLOMJDRU-XNMGPUDCSA-N

Compound name

[(2R,3R)-2-[(2,2-dichloroacetyl)amino]-3-hydroxy-3-(4-nitrophenyl)propyl] 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]+	589.28058	236.3
[M+Na]+	611.26252	246.0
[M-H]-	587.26602	236.6
[M+NH4]+	606.30712	244.7
[M+K]+	627.23646	244.4
[M+H-H2O]+	571.27056	231.8
[M+HCOO]-	633.27150	239.4
[M+CH3COO]-	647.28715	250.1
[M+Na-2H]-	609.24797	226.3
[M]+	588.27275	234.2
[M]-	588.27385	234.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

589.28058

236.3

[M+Na]+

611.26252

246.0

[M-H]-

587.26602

236.6

[M+NH4]+

606.30712

244.7

[M+K]+

627.23646

244.4

[M+H-H2O]+

571.27056

231.8

[M+HCOO]-

633.27150

239.4

[M+CH3COO]-

647.28715

250.1

[M+Na-2H]-

609.24797

226.3

[M]+

588.27275

234.2

[M]-

588.27385

234.2

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

Chloramphenicol stearate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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