CID 169502250

Enoxaparin-tridesulfate depolymerized 5

Structural Information

Molecular Formula
C20H29NO17
SMILES
CC(=O)N[C@@H]1[C@H](C([C@H](O[C@@H]1O[C@H]2[C@@H]([C@H]([C@@H](OC2C(=O)O)O)O)O)CO)O[C@H]3C([C@H](C=C(O3)C(=O)O)O)O)O
InChI
InChI=1S/C20H29NO17/c1-4(23)21-8-10(26)13(37-20-9(25)5(24)2-6(34-20)16(29)30)7(3-22)35-19(8)38-14-11(27)12(28)18(33)36-15(14)17(31)32/h2,5,7-15,18-20,22,24-28,33H,3H2,1H3,(H,21,23)(H,29,30)(H,31,32)/t5-,7+,8+,9?,10+,11+,12+,13?,14-,15?,18+,19+,20-/m0/s1
InChIKey
YRSWOEAETIZYHG-XMGBJFGESA-N
Compound name
(2R,4S)-2-[(2R,4R,5R,6R)-5-acetamido-6-[(3S,4R,5R,6R)-2-carboxy-4,5,6-trihydroxyoxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

555.14355 Da
Monoisotopic Mass

-5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 556.150826 225.1
[M+Na]+ 578.132768 223.0
[M-H]- 554.136274 219.9
[M+NH4]+ 573.177373 224.4
[M+K]+ 594.106708 223.2
[M+H-H2O]+ 538.140810 217.3
[M+HCOO]- 600.141751 226.5
[M+CH3COO]- 614.157401 230.9
[M+Na-2H]- 576.118216 251.0
[M]+ 555.14300142 227.8
[M]- 555.14409858 227.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.