CID 772

Dtxsid80872762

Structural Information

Molecular Formula
C26H42N2O37S5
SMILES
CC(=O)NC1C(C(C(OC1O)COS(=O)(=O)O)OC2C(C(C(C(O2)C(=O)O)OC3C(C(C(C(O3)CO)OC4C(C(C(C(O4)C(=O)O)O)O)OS(=O)(=O)O)OS(=O)(=O)O)NS(=O)(=O)O)O)OS(=O)(=O)O)O
InChI
InChI=1S/C26H42N2O37S5/c1-4(30)27-7-9(31)13(6(56-23(7)39)3-55-67(43,44)45)58-26-19(65-70(52,53)54)12(34)16(20(62-26)22(37)38)60-24-8(28-66(40,41)42)15(63-68(46,47)48)14(5(2-29)57-24)59-25-18(64-69(49,50)51)11(33)10(32)17(61-25)21(35)36/h5-20,23-26,28-29,31-34,39H,2-3H2,1H3,(H,27,30)(H,35,36)(H,37,38)(H,40,41,42)(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)
InChIKey
HTTJABKRGRZYRN-UHFFFAOYSA-N
Compound name
6-[6-[6-[5-acetamido-4,6-dihydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-2-carboxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-2-(hydroxymethyl)-5-(sulfoamino)-4-sulfooxyoxan-3-yl]oxy-3,4-dihydroxy-5-sulfooxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

58301
References

48772
Patents

1134.007 Da
Monoisotopic Mass

-10.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1135.0143 269.4
[M+Na]+ 1156.9962 272.8
[M-H]- 1132.9997 275.2
[M+NH4]+ 1152.0408 272.8
[M+K]+ 1172.9702 268.0
[M+H-H2O]+ 1117.0043 271.0
[M+HCOO]- 1179.0052 273.7
[M+CH3COO]- 1193.0209 276.2
[M+Na-2H]- 1154.9817 297.7
[M]+ 1134.0065 276.4
[M]- 1134.0075 276.4
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.