CID 169502058

Enoxaparin-tridesulfate depolymerized 4

Structural Information

Molecular Formula
C28H42N2O22
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]4C([C@H](C=C(O4)C(=O)O)O)O)O)NC(=O)C)O)O)O
InChI
InChI=1S/C28H42N2O22/c1-6(33)29-12-15(37)19(10(4-31)46-25(12)45)50-28-18(40)17(39)21(22(52-28)24(43)44)51-26-13(30-7(2)34)16(38)20(11(5-32)48-26)49-27-14(36)8(35)3-9(47-27)23(41)42/h3,8,10-22,25-28,31-32,35-40,45H,4-5H2,1-2H3,(H,29,33)(H,30,34)(H,41,42)(H,43,44)/t8-,10+,11+,12+,13+,14?,15+,16+,17+,18+,19?,20?,21-,22?,25-,26+,27-,28+/m0/s1
InChIKey
PHRILVUKTSVHOE-OOTUSNRVSA-N
Compound name
(2R,4S)-2-[(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-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

758.2229 Da
Monoisotopic Mass

-7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 759.230176 264.3
[M+Na]+ 781.212118 260.2
[M-H]- 757.215624 261.0
[M+NH4]+ 776.256723 263.6
[M+K]+ 797.186058 262.5
[M+H-H2O]+ 741.220160 259.2
[M+HCOO]- 803.221101 264.8
[M+CH3COO]- 817.236751 268.1
[M+Na-2H]- 779.197566 294.7
[M]+ 758.22235142 267.1
[M]- 758.22344858 267.1
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.