CID 163111188

(2r)-n-[(2s,3s,4r)-3,4-dihydroxy-16-methyl-1-[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadecan-2-yl]-2-hydroxyhenicosanamide

Structural Information

Molecular Formula
C45H89NO10
SMILES
CCCCCCCCCCCCCCCCCCC[C@H](C(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H]([C@@H](CCCCCCCCCCCC(C)C)O)O)O
InChI
InChI=1S/C45H89NO10/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-19-23-26-29-32-38(49)44(54)46-36(34-55-45-43(53)42(52)41(51)39(33-47)56-45)40(50)37(48)31-28-25-22-20-17-18-21-24-27-30-35(2)3/h35-43,45,47-53H,4-34H2,1-3H3,(H,46,54)/t36-,37+,38+,39+,40-,41+,42-,43+,45+/m0/s1
InChIKey
MKUSQTPPJWHBTR-XKFNKPFMSA-N
Compound name
(2R)-N-[(2S,3S,4R)-3,4-dihydroxy-16-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadecan-2-yl]-2-hydroxyhenicosanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

803.6486 Da
Monoisotopic Mass

12.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 804.65588 294.3
[M+Na]+ 826.63782 293.0
[M-H]- 802.64132 287.1
[M+NH4]+ 821.68242 291.2
[M+K]+ 842.61176 298.2
[M+H-H2O]+ 786.64586 290.5
[M+HCOO]- 848.64680 282.2
[M+CH3COO]- 862.66245 294.7
[M+Na-2H]- 824.62327 270.4
[M]+ 803.64805 287.3
[M]- 803.64915 287.3
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.