CID 169501784

Enoxaparin-tridesulfate depolymerized 3

Structural Information

Molecular Formula
C34H50N2O28
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]3[C@@H]([C@H]([C@@H](C(O3)C(=O)O)O[C@@H]4[C@@H]([C@H](C([C@H](O4)CO)O[C@H]5C([C@H](C=C(O5)C(=O)O)O)O)O)NC(=O)C)O)O)O
InChI
InChI=1S/C34H50N2O28/c1-6(39)35-12-15(43)21(60-33-14(42)8(41)3-9(56-33)27(49)50)10(4-37)57-32(12)63-24-18(46)20(48)34(64-26(24)29(53)54)61-22-11(5-38)58-31(13(16(22)44)36-7(2)40)62-23-17(45)19(47)30(55)59-25(23)28(51)52/h3,8,10-26,30-34,37-38,41-48,55H,4-5H2,1-2H3,(H,35,39)(H,36,40)(H,49,50)(H,51,52)(H,53,54)/t8-,10+,11+,12+,13+,14?,15+,16+,17+,18+,19+,20+,21?,22?,23-,24-,25?,26?,30+,31+,32+,33-,34+/m0/s1
InChIKey
ANIRAMBEWXVDED-QCCUYTQCSA-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)-2-carboxy-4,5,6-trihydroxyoxan-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

934.255 Da
Monoisotopic Mass

-9.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 935.262276 294.8
[M+Na]+ 957.244218 289.9
[M-H]- 933.247724 294.4
[M+NH4]+ 952.288823 294.5
[M+K]+ 973.218158 292.9
[M+H-H2O]+ 917.252260 293.1
[M+HCOO]- 979.253201 294.9
[M+CH3COO]- 993.268851 297.4
[M+Na-2H]- 955.229666 327.5
[M]+ 934.25445142 295.2
[M]- 934.25554858 295.2
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.