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]+ 759.23018 264.3
[M+Na]+ 781.21212 260.2
[M-H]- 757.21562 261.0
[M+NH4]+ 776.25672 263.6
[M+K]+ 797.18606 262.5
[M+H-H2O]+ 741.22016 259.2
[M+HCOO]- 803.22110 264.8
[M+CH3COO]- 817.23675 268.1
[M+Na-2H]- 779.19757 294.7
[M]+ 758.22235 267.1
[M]- 758.22345 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.