CID 3633

Etamucine

Structural Information

Molecular Formula
C33H54N2O23
SMILES
CC(=O)NC1C(C(C(OC1COCC2C(OC(C(C2O)(C)O)OCC3C(C(OC(C3O)CO)O)NC(=O)C)C(=O)O)CO)O)COC4C(C(C(C(O4)C(=O)O)O)O)O
InChI
InChI=1S/C33H54N2O23/c1-10(38)34-18-12(7-53-31-24(44)22(42)23(43)26(57-31)29(48)49)20(40)15(4-36)55-17(18)9-52-6-14-25(28(46)47)58-32(33(3,51)27(14)45)54-8-13-19(35-11(2)39)30(50)56-16(5-37)21(13)41/h12-27,30-32,36-37,40-45,50-51H,4-9H2,1-3H3,(H,34,38)(H,35,39)(H,46,47)(H,48,49)
InChIKey
BVOZFCOTOYGLGD-UHFFFAOYSA-N
Compound name
3-[[3-acetamido-4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxymethyl]-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]-6-[[3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]methoxy]-4,5-dihydroxy-5-methyloxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

28554
References

0
Patents

846.3117 Da
Monoisotopic Mass

-6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 847.31898 274.1
[M+Na]+ 869.30092 270.3
[M-H]- 845.30442 271.4
[M+NH4]+ 864.34552 273.4
[M+K]+ 885.27486 271.0
[M+H-H2O]+ 829.30896 269.5
[M+HCOO]- 891.30990 274.4
[M+CH3COO]- 905.32555 277.5
[M+Na-2H]- 867.28637 306.3
[M]+ 846.31115 274.9
[M]- 846.31225 274.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.