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]+ 556.15083 225.1
[M+Na]+ 578.13277 223.0
[M-H]- 554.13627 219.9
[M+NH4]+ 573.17737 224.4
[M+K]+ 594.10671 223.2
[M+H-H2O]+ 538.14081 217.3
[M+HCOO]- 600.14175 226.5
[M+CH3COO]- 614.15740 230.9
[M+Na-2H]- 576.11822 251.0
[M]+ 555.14300 227.8
[M]- 555.14410 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.