CID 15958860

Adanmatyl gb3

Structural Information

Molecular Formula
C48H83NO18
SMILES
CCCCCCCCCCCCC/C=C/C(C(CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O)O)NC(=O)CC45CC6CC(C4)CC(C6)C5)O
InChI
InChI=1S/C48H83NO18/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-31(53)30(49-35(54)22-48-19-27-16-28(20-48)18-29(17-27)21-48)26-62-45-41(60)38(57)43(33(24-51)64-45)67-47-42(61)39(58)44(34(25-52)65-47)66-46-40(59)37(56)36(55)32(23-50)63-46/h14-15,27-34,36-47,50-53,55-61H,2-13,16-26H2,1H3,(H,49,54)/b15-14+/t27?,28?,29?,30?,31?,32-,33-,34-,36-,37+,38-,39-,40-,41-,42-,43+,44+,45+,46+,47+,48?/m1/s1
InChIKey
ATWPTPSAHLZMMT-GDVTYPMBSA-N
Compound name
2-(1-adamantyl)-N-[(E)-1-[(2S,3R,4R,5R,6R)-5-[(2S,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxyoctadec-4-en-2-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

961.56104 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 962.56832 284.0
[M+Na]+ 984.55026 280.3
[M-H]- 960.55376 276.3
[M+NH4]+ 979.59486 282.4
[M+K]+ 1000.5242 282.5
[M+H-H2O]+ 944.55830 279.1
[M+HCOO]- 1006.5592 283.4
[M+CH3COO]- 1020.5749 286.3
[M+Na-2H]- 982.53571 309.7
[M]+ 961.56049 287.1
[M]- 961.56159 287.1
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.