PubChemLite - 33981-14-5 (C31H40ClNO6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCOC(=O)C(C)OC(=O)C1=CC(=C(C=C1)Cl)NC(=O)CC(=O)C2=CC=CC=C2

InChI

InChI=1S/C31H40ClNO6/c1-3-4-5-6-7-8-9-10-11-15-20-38-30(36)23(2)39-31(37)25-18-19-26(32)27(21-25)33-29(35)22-28(34)24-16-13-12-14-17-24/h12-14,16-19,21,23H,3-11,15,20,22H2,1-2H3,(H,33,35)

InChIKey

YABDJDWVKQJNTN-UHFFFAOYSA-N

Compound name

(1-dodecoxy-1-oxopropan-2-yl) 4-chloro-3-[(3-oxo-3-phenylpropanoyl)amino]benzoate

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]+	558.26168	238.9
[M+Na]+	580.24362	238.9
[M-H]-	556.24712	243.0
[M+NH4]+	575.28822	243.0
[M+K]+	596.21756	234.1
[M+H-H2O]+	540.25166	229.0
[M+HCOO]-	602.25260	251.1
[M+CH3COO]-	616.26825	254.0
[M+Na-2H]-	578.22907	231.4
[M]+	557.25385	248.8
[M]-	557.25495	248.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

558.26168

238.9

[M+Na]+

580.24362

238.9

[M-H]-

556.24712

243.0

[M+NH4]+

575.28822

243.0

[M+K]+

596.21756

234.1

[M+H-H2O]+

540.25166

229.0

[M+HCOO]-

602.25260

251.1

[M+CH3COO]-

616.26825

254.0

[M+Na-2H]-

578.22907

231.4

[M]+

557.25385

248.8

[M]-

557.25495

248.8

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

33981-14-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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