CID 169501788

Enoxaparin-tridesulfate depolymerized 2

Structural Information

Molecular Formula
C42H63N3O33
SMILES
CC(=O)N[C@@H]1[C@H](C([C@H](O[C@@H]1O)CO)O[C@H]2[C@@H]([C@H]([C@@H](C(O2)C(=O)O)O[C@@H]3[C@@H]([C@H](C([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@@H](C(O4)C(=O)O)O[C@@H]5[C@@H]([C@H](C([C@H](O5)CO)O[C@H]6C([C@H](C=C(O6)C(=O)O)O)O)O)NC(=O)C)O)O)O)NC(=O)C)O)O)O
InChI
InChI=1S/C42H63N3O33/c1-8(49)43-16-20(54)27(13(5-46)68-37(16)67)73-41-25(59)23(57)30(32(77-41)35(63)64)76-39-18(45-10(3)51)22(56)29(15(7-48)71-39)74-42-26(60)24(58)31(33(78-42)36(65)66)75-38-17(44-9(2)50)21(55)28(14(6-47)70-38)72-40-19(53)11(52)4-12(69-40)34(61)62/h4,11,13-33,37-42,46-48,52-60,67H,5-7H2,1-3H3,(H,43,49)(H,44,50)(H,45,51)(H,61,62)(H,63,64)(H,65,66)/t11-,13+,14+,15+,16+,17+,18+,19?,20+,21+,22+,23+,24+,25+,26+,27?,28?,29?,30-,31-,32?,33?,37-,38+,39+,40-,41+,42+/m0/s1
InChIKey
ASFNNCGJZDAYHG-CWKJTHRHSA-N
Compound name
(2R,4S)-2-[(2R,4R,5R,6R)-5-acetamido-6-[(3S,4R,5R,6R)-6-[(2R,4R,5R,6R)-5-acetamido-6-[(3S,4R,5R,6R)-6-[(2R,4R,5R,6S)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2-carboxy-4,5-dihydroxyoxan-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

1137.3344 Da
Monoisotopic Mass

-12.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1138.341676 331.8
[M+Na]+ 1160.323618 326.9
[M-H]- 1136.327124 334.9
[M+NH4]+ 1155.368223 332.0
[M+K]+ 1176.297558 330.2
[M+H-H2O]+ 1120.331660 332.2
[M+HCOO]- 1182.332601 331.4
[M+CH3COO]- 1196.348251 332.8
[M+Na-2H]- 1158.309066 367.7
[M]+ 1137.33385142 329.7
[M]- 1137.33494858 329.7
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.