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]+ 935.26228 294.8
[M+Na]+ 957.24422 289.9
[M-H]- 933.24772 294.4
[M+NH4]+ 952.28882 294.5
[M+K]+ 973.21816 292.9
[M+H-H2O]+ 917.25226 293.1
[M+HCOO]- 979.25320 294.9
[M+CH3COO]- 993.26885 297.4
[M+Na-2H]- 955.22967 327.5
[M]+ 934.25445 295.2
[M]- 934.25555 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.