PubChemLite - Chondrosine (C12H21NO11)

Structural Information

Molecular Formula

SMILES

C([C@H]([C@@H]([C@@H]([C@H](C=O)N)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O)O)O)O)O

InChI

InChI=1S/C12H21NO11/c13-3(1-14)9(5(17)4(16)2-15)23-12-8(20)6(18)7(19)10(24-12)11(21)22/h1,3-10,12,15-20H,2,13H2,(H,21,22)/t3-,4+,5-,6-,7-,8+,9+,10-,12+/m0/s1

InChIKey

WNWNYJSOBYTXFA-IJYCYIJYSA-N

Compound name

(2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5R)-2-amino-4,5,6-trihydroxy-1-oxohexan-3-yl]oxy-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]+	356.11873	175.0
[M+Na]+	378.10067	174.9
[M+NH4]+	373.14527	173.4
[M+K]+	394.07461	180.8
[M-H]-	354.10417	168.2
[M+Na-2H]-	376.08612	167.2
[M]+	355.11090	171.6
[M]-	355.11200	171.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

356.11873

175.0

[M+Na]+

378.10067

174.9

[M+NH4]+

373.14527

173.4

[M+K]+

394.07461

180.8

[M-H]-

354.10417

168.2

[M+Na-2H]-

376.08612

167.2

[M]+

355.11090

171.6

[M]-

355.11200

171.6

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

Chondrosine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe