PubChemLite - Salmochelin sx (C16H21NO11)

Structural Information

Molecular Formula

SMILES

C1=C(C=C(C(=C1C(=O)N[C@@H](CO)C(=O)O)O)O)[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O

InChI

InChI=1S/C16H21NO11/c18-3-7(16(26)27)17-15(25)6-1-5(2-8(20)10(6)21)14-13(24)12(23)11(22)9(4-19)28-14/h1-2,7,9,11-14,18-24H,3-4H2,(H,17,25)(H,26,27)/t7-,9+,11+,12-,13+,14-/m0/s1

InChIKey

DZGUVNHTZMXFAA-SKLLSKDGSA-N

Compound name

(2S)-2-[[2,3-dihydroxy-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzoyl]amino]-3-hydroxypropanoic 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]+	404.11873	186.9
[M+Na]+	426.10067	188.9
[M-H]-	402.10417	183.7
[M+NH4]+	421.14527	190.1
[M+K]+	442.07461	189.2
[M+H-H2O]+	386.10871	179.5
[M+HCOO]-	448.10965	193.2
[M+CH3COO]-	462.12530	214.8
[M+Na-2H]-	424.08612	181.5
[M]+	403.11090	183.4
[M]-	403.11200	183.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

404.11873

186.9

[M+Na]+

426.10067

188.9

[M-H]-

402.10417

183.7

[M+NH4]+

421.14527

190.1

[M+K]+

442.07461

189.2

[M+H-H2O]+

386.10871

179.5

[M+HCOO]-

448.10965

193.2

[M+CH3COO]-

462.12530

214.8

[M+Na-2H]-

424.08612

181.5

[M]+

403.11090

183.4

[M]-

403.11200

183.4

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

Salmochelin sx

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe