CID 171117759

Glc-6/10/10/10-gly

Structural Information

Molecular Formula
C44H79NO15
SMILES
CCCCCCC[C@H](CC(=O)NCC(=O)O)OC(=O)C[C@@H](CCCCCCC)OC(=O)C[C@@H](CCCCCCC)OC(=O)C[C@@H](CCC)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
InChI
InChI=1S/C44H79NO15/c1-5-9-12-15-18-22-32(25-36(47)45-29-37(48)49)56-39(51)27-33(23-19-16-13-10-6-2)58-40(52)28-34(24-20-17-14-11-7-3)57-38(50)26-31(21-8-4)59-44-43(55)42(54)41(53)35(30-46)60-44/h31-35,41-44,46,53-55H,5-30H2,1-4H3,(H,45,47)(H,48,49)/t31-,32-,33-,34-,35-,41-,42+,43-,44-/m1/s1
InChIKey
ADYCYEGLZQJETF-SODBSBPHSA-N
Compound name
2-[[(3R)-3-[(3R)-3-[(3R)-3-[(3R)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]oxydecanoyl]oxydecanoyl]oxydecanoyl]amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

861.545 Da
Monoisotopic Mass

8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 862.55228 301.4
[M+Na]+ 884.53422 303.3
[M-H]- 860.53772 305.3
[M+NH4]+ 879.57882 312.1
[M+K]+ 900.50816 307.3
[M+H-H2O]+ 844.54226 302.3
[M+HCOO]- 906.54320 288.6
[M+CH3COO]- 920.55885 304.1
[M+Na-2H]- 882.51967 281.2
[M]+ 861.54445 301.2
[M]- 861.54555 301.2
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.