PubChemLite - Tu-514 (C22H41NO7)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCC(=O)O[C@@H]1[C@H](CO[C@@H]([C@H]1O)CO)CC(=O)NO

InChI

InChI=1S/C22H41NO7/c1-2-3-4-5-6-7-8-9-10-11-12-13-20(26)30-22-17(14-19(25)23-28)16-29-18(15-24)21(22)27/h17-18,21-22,24,27-28H,2-16H2,1H3,(H,23,25)/t17-,18+,21+,22+/m0/s1

InChIKey

INAPDIIIYSWKOC-XHIHJMKYSA-N

Compound name

[(2R,3S,4R,5S)-3-hydroxy-5-[2-(hydroxyamino)-2-oxoethyl]-2-(hydroxymethyl)oxan-4-yl] tetradecanoate

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]+	432.29558	209.1
[M+Na]+	454.27752	207.9
[M-H]-	430.28102	206.5
[M+NH4]+	449.32212	215.0
[M+K]+	470.25146	206.0
[M+H-H2O]+	414.28556	200.9
[M+HCOO]-	476.28650	220.3
[M+CH3COO]-	490.30215	226.7
[M+Na-2H]-	452.26297	203.7
[M]+	431.28775	212.2
[M]-	431.28885	212.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

432.29558

209.1

[M+Na]+

454.27752

207.9

[M-H]-

430.28102

206.5

[M+NH4]+

449.32212

215.0

[M+K]+

470.25146

206.0

[M+H-H2O]+

414.28556

200.9

[M+HCOO]-

476.28650

220.3

[M+CH3COO]-

490.30215

226.7

[M+Na-2H]-

452.26297

203.7

[M]+

431.28775

212.2

[M]-

431.28885

212.2

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

Tu-514

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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