Enoxaparin-tridesulfate depolymerized 6 (C14H21NO11)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C14H21NO11/c1-4(17)15-8-10(20)11(7(3-16)24-13(8)23)26-14-9(19)5(18)2-6(25-14)12(21)22/h2,5,7-11,13-14,16,18-20,23H,3H2,1H3,(H,15,17)(H,21,22)/t5-,7+,8+,9?,10+,11?,13-,14-/m0/s1

InChIKey

URUDPLVSVSVLMS-VEHQRSFSSA-N

Compound name

(2R,4S)-2-[(2R,4R,5R,6S)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-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]+	380.118726	182.0
[M+Na]+	402.100668	184.6
[M-H]-	378.104174	181.9
[M+NH4]+	397.145273	186.5
[M+K]+	418.074608	186.5
[M+H-H2O]+	362.108710	174.7
[M+HCOO]-	424.109651	189.3
[M+CH3COO]-	438.125301	212.5
[M+Na-2H]-	400.086116	178.9
[M]+	379.11090142	180.1
[M]-	379.11199858	180.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

380.118726

182.0

[M+Na]+

402.100668

184.6

[M-H]-

378.104174

181.9

[M+NH4]+

397.145273

186.5

[M+K]+

418.074608

186.5

[M+H-H2O]+

362.108710

174.7

[M+HCOO]-

424.109651

189.3

[M+CH3COO]-

438.125301

212.5

[M+Na-2H]-

400.086116

178.9

[M]+

379.11090142

180.1

[M]-

379.11199858

180.1

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

Enoxaparin-tridesulfate depolymerized 6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe