PubChemLite - Heparin lithium salt (C14H25NO20S3)

Structural Information

Molecular Formula

SMILES

COC1C(C(C(OC1C(=O)O)OC2C(OC(C(C2O)NS(=O)(=O)O)OC)COS(=O)(=O)O)OS(=O)(=O)O)O

InChI

InChI=1S/C14H25NO20S3/c1-29-9-7(17)10(35-38(26,27)28)14(34-11(9)12(18)19)33-8-4(3-31-37(23,24)25)32-13(30-2)5(6(8)16)15-36(20,21)22/h4-11,13-17H,3H2,1-2H3,(H,18,19)(H,20,21,22)(H,23,24,25)(H,26,27,28)

InChIKey

HXSDFQWQRCUQHF-UHFFFAOYSA-N

Compound name

4-hydroxy-6-[4-hydroxy-6-methoxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-3-methoxy-5-sulfooxyoxane-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]+	624.02048	208.3
[M+Na]+	646.00242	212.2
[M-H]-	622.00592	206.0
[M+NH4]+	641.04702	210.0
[M+K]+	661.97636	205.6
[M+H-H2O]+	606.01046	202.3
[M+HCOO]-	668.01140	212.5
[M+CH3COO]-	682.02705	248.7
[M+Na-2H]-	643.98787	229.6
[M]+	623.01265	215.9
[M]-	623.01375	215.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

624.02048

208.3

[M+Na]+

646.00242

212.2

[M-H]-

622.00592

206.0

[M+NH4]+

641.04702

210.0

[M+K]+

661.97636

205.6

[M+H-H2O]+

606.01046

202.3

[M+HCOO]-

668.01140

212.5

[M+CH3COO]-

682.02705

248.7

[M+Na-2H]-

643.98787

229.6

[M]+

623.01265

215.9

[M]-

623.01375

215.9

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

Heparin lithium salt

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe