Ns00117560 (C15H20N2O8)

Structural Information

Molecular Formula

SMILES

CCOC1=CC=C(C=C1)NC(=O)NC2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O

InChI

InChI=1S/C15H20N2O8/c1-2-24-8-5-3-7(4-6-8)16-15(23)17-13-11(20)9(18)10(19)12(25-13)14(21)22/h3-6,9-13,18-20H,2H2,1H3,(H,21,22)(H2,16,17,23)/t9-,10-,11+,12-,13?/m0/s1

InChIKey

NXRTYUWUBFLGLO-GCFWVWJCSA-N

Compound name

(2S,3S,4S,5R)-6-[(4-ethoxyphenyl)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]+	357.129256	178.6
[M+Na]+	379.111198	181.7
[M-H]-	355.114704	180.5
[M+NH4]+	374.155803	186.4
[M+K]+	395.085138	181.4
[M+H-H2O]+	339.119240	170.7
[M+HCOO]-	401.120181	193.1
[M+CH3COO]-	415.135831	211.6
[M+Na-2H]-	377.096646	177.9
[M]+	356.12143142	176.5
[M]-	356.12252858	176.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

357.129256

178.6

[M+Na]+

379.111198

181.7

[M-H]-

355.114704

180.5

[M+NH4]+

374.155803

186.4

[M+K]+

395.085138

181.4

[M+H-H2O]+

339.119240

170.7

[M+HCOO]-

401.120181

193.1

[M+CH3COO]-

415.135831

211.6

[M+Na-2H]-

377.096646

177.9

[M]+

356.12143142

176.5

[M]-

356.12252858

176.5

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

Ns00117560

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe