CID 171117763

Glc-10/10/10/8-gly

Structural Information

Molecular Formula
C46H83NO15
SMILES
CCCCCCC[C@H](CC(=O)O[C@H](CCCCCCC)CC(=O)O[C@H](CCCCCCC)CC(=O)O[C@H](CCCCC)CC(=O)NCC(=O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
InChI
InChI=1S/C46H83NO15/c1-5-9-13-16-20-24-34(28-40(52)58-33(23-19-12-8-4)27-38(49)47-31-39(50)51)59-41(53)29-35(25-21-17-14-10-6-2)60-42(54)30-36(26-22-18-15-11-7-3)61-46-45(57)44(56)43(55)37(32-48)62-46/h33-37,43-46,48,55-57H,5-32H2,1-4H3,(H,47,49)(H,50,51)/t33-,34-,35-,36-,37-,43-,44+,45-,46-/m1/s1
InChIKey
OCQLZAPODDVOGZ-WCEUJZSTSA-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]oxydecanoyl]oxydecanoyl]oxydecanoyl]oxyoctanoyl]amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

889.5763 Da
Monoisotopic Mass

9.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 890.58358 307.5
[M+Na]+ 912.56552 309.1
[M-H]- 888.56902 310.7
[M+NH4]+ 907.61012 318.2
[M+K]+ 928.53946 313.9
[M+H-H2O]+ 872.57356 308.3
[M+HCOO]- 934.57450 293.9
[M+CH3COO]- 948.59015 308.9
[M+Na-2H]- 910.55097 286.5
[M]+ 889.57575 307.8
[M]- 889.57685 307.8
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.