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]+ 1138.3417 331.8
[M+Na]+ 1160.3236 326.9
[M-H]- 1136.3271 334.9
[M+NH4]+ 1155.3682 332.0
[M+K]+ 1176.2976 330.2
[M+H-H2O]+ 1120.3317 332.2
[M+HCOO]- 1182.3326 331.4
[M+CH3COO]- 1196.3483 332.8
[M+Na-2H]- 1158.3091 367.7
[M]+ 1137.3339 329.7
[M]- 1137.3349 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.