PubChemLite - Chondroitin sulfate (C13H21NO15S)

Structural Information

Molecular Formula

SMILES

CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O)OS(=O)(=O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O

InChI

InChI=1S/C13H21NO15S/c1-2(15)14-3-8(7(19)13(28-11(3)22)29-30(23,24)25)26-12-6(18)4(16)5(17)9(27-12)10(20)21/h3-9,11-13,16-19,22H,1H3,(H,14,15)(H,20,21)(H,23,24,25)/t3-,4+,5+,6-,7-,8-,9+,11-,12-,13-/m1/s1

InChIKey

KXKPYJOVDUMHGS-OSRGNVMNSA-N

Compound name

(2S,3S,4S,5R,6R)-6-[(2R,3R,4R,5R,6R)-3-acetamido-2,5-dihydroxy-6-sulfooxyoxan-4-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]+	464.07048	200.2
[M+Na]+	486.05242	201.0
[M-H]-	462.05592	195.1
[M+NH4]+	481.09702	200.3
[M+K]+	502.02636	198.3
[M+H-H2O]+	446.06046	191.1
[M+HCOO]-	508.06140	202.9
[M+CH3COO]-	522.07705	224.8
[M+Na-2H]-	484.03787	223.0
[M]+	463.06265	204.2
[M]-	463.06375	204.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

464.07048

200.2

[M+Na]+

486.05242

201.0

[M-H]-

462.05592

195.1

[M+NH4]+

481.09702

200.3

[M+K]+

502.02636

198.3

[M+H-H2O]+

446.06046

191.1

[M+HCOO]-

508.06140

202.9

[M+CH3COO]-

522.07705

224.8

[M+Na-2H]-

484.03787

223.0

[M]+

463.06265

204.2

[M]-

463.06375

204.2

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

Chondroitin sulfate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe