CID 171120342

Hexcer(t17:0/22:0(2oh))

Structural Information

Molecular Formula
C45H89NO10
SMILES
CCCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](COC1C(C(C(C(O1)CO)O)O)O)[C@@H]([C@@H](CCCCCCCCCCCCC)O)O)O
InChI
InChI=1S/C45H89NO10/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-23-25-27-29-31-33-38(49)44(54)46-36(35-55-45-43(53)42(52)41(51)39(34-47)56-45)40(50)37(48)32-30-28-26-24-22-14-12-10-8-6-4-2/h36-43,45,47-53H,3-35H2,1-2H3,(H,46,54)/t36-,37+,38?,39?,40-,41?,42?,43?,45?/m0/s1
InChIKey
YKXRYBDEVKVZKS-OQYWCHNCSA-N
Compound name
N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadecan-2-yl]-2-hydroxydocosanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

803.6486 Da
Monoisotopic Mass

12.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 804.65588 295.6
[M+Na]+ 826.63782 293.9
[M-H]- 802.64132 287.1
[M+NH4]+ 821.68242 291.0
[M+K]+ 842.61176 298.6
[M+H-H2O]+ 786.64586 291.3
[M+HCOO]- 848.64680 286.0
[M+CH3COO]- 862.66245 293.9
[M+Na-2H]- 824.62327 271.0
[M]+ 803.64805 288.3
[M]- 803.64915 288.3
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.