(2s,3s,4s,5r)-6-[(2-carboxy-2-phenylbutanoyl)carbamoylamino]-3,4,5-trihydroxyoxane-2-carboxylic acid (C18H22N2O10)

Structural Information

Molecular Formula

SMILES

CCC(C1=CC=CC=C1)(C(=O)NC(=O)NC2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)C(=O)O

InChI

InChI=1S/C18H22N2O10/c1-2-18(16(27)28,8-6-4-3-5-7-8)15(26)20-17(29)19-13-11(23)9(21)10(22)12(30-13)14(24)25/h3-7,9-13,21-23H,2H2,1H3,(H,24,25)(H,27,28)(H2,19,20,26,29)/t9-,10-,11+,12-,13?,18?/m0/s1

InChIKey

ZKGAFDIXCMJPIX-BJUOLHJISA-N

Compound name

(2S,3S,4S,5R)-6-[(2-carboxy-2-phenylbutanoyl)carbamoylamino]-3,4,5-trihydroxyoxane-2-carboxylic acid

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]+	427.134716	191.0
[M+Na]+	449.116658	191.2
[M-H]-	425.120164	190.9
[M+NH4]+	444.161263	194.5
[M+K]+	465.090598	192.5
[M+H-H2O]+	409.124700	183.6
[M+HCOO]-	471.125641	200.3
[M+CH3COO]-	485.141291	223.2
[M+Na-2H]-	447.102106	189.2
[M]+	426.12689142	187.5
[M]-	426.12798858	187.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

427.134716

191.0

[M+Na]+

449.116658

191.2

[M-H]-

425.120164

190.9

[M+NH4]+

444.161263

194.5

[M+K]+

465.090598

192.5

[M+H-H2O]+

409.124700

183.6

[M+HCOO]-

471.125641

200.3

[M+CH3COO]-

485.141291

223.2

[M+Na-2H]-

447.102106

189.2

[M]+

426.12689142

187.5

[M]-

426.12798858

187.5

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

(2s,3s,4s,5r)-6-[(2-carboxy-2-phenylbutanoyl)carbamoylamino]-3,4,5-trihydroxyoxane-2-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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