CID 60196283

Enoxaparin sodium

Structural Information

Molecular Formula
C42H63N3O35S2
SMILES
C[C@@H]1[C@H]([C@H](O[C@@H]([C@H]1O[C@@H]2CC([C@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COS(=O)(=O)O)O[C@H]4[C@@H]([C@H](C=C(O4)C(=O)O)O)O)O)NC(=O)C)C(=O)O)CO)OC5[C@@H]([C@H]([C@@H](OC5C(=O)O)OC6[C@H]7CO[C@H](O7)[C@@H]([C@H]6O)NS(=O)(=O)O)O)O)NC(=O)C
InChI
InChI=1S/C42H63N3O35S2/c1-9-19(43-10(2)47)39(79-33-27(55)28(56)42(80-34(33)37(61)62)78-31-17-7-69-38(74-17)21(25(31)53)45-81(63,64)65)73-16(6-46)29(9)71-14-4-12(35(57)58)30(26(54)23(14)51)76-40-20(44-11(3)48)24(52)32(18(75-40)8-70-82(66,67)68)77-41-22(50)13(49)5-15(72-41)36(59)60/h5,9,12-14,16-34,38-42,45-46,49-56H,4,6-8H2,1-3H3,(H,43,47)(H,44,48)(H,57,58)(H,59,60)(H,61,62)(H,63,64,65)(H,66,67,68)/t9-,12?,13+,14-,16-,17-,18-,19-,20-,21-,22-,23+,24-,25-,26-,27-,28-,29+,30-,31?,32-,33?,34?,38-,39-,40-,41+,42-/m1/s1
InChIKey
PYAHGCWYQOISIP-OXDKKKEHSA-N
Compound name
(2R,3R,4S)-2-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(1R,2R,3R,4R)-4-[(2R,3S,4R,5R,6R)-5-acetamido-6-[(4R,5R,6R)-2-carboxy-4,5-dihydroxy-6-[[(1R,3R,4R,5R)-3-hydroxy-4-(sulfoamino)-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]oxan-3-yl]oxy-2-(hydroxymethyl)-4-methyloxan-3-yl]oxy-6-carboxy-2,3-dihydroxycyclohexyl]oxy-4-hydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

23
References

11031
Patents

1233.2683 Da
Monoisotopic Mass

-10.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1234.2756 315.4
[M+Na]+ 1256.2575 319.2
[M+NH4]+ 1251.3021 319.4
[M+K]+ 1272.2315 321.1
[M-H]- 1232.2610 314.3
[M+Na-2H]- 1254.2430 345.8
[M]+ 1233.2678 318.5
[M]- 1233.2688 318.5
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.