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
1
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]+ 935.26228 279.1
[M+Na]+ 957.24422 280.0
[M+NH4]+ 952.28882 281.3
[M+K]+ 973.21816 285.2
[M-H]- 933.24772 275.3
[M+Na-2H]- 955.22967 307.5
[M]+ 934.25445 279.9
[M]- 934.25555 279.9
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.