CID 70679134

N-(2-hydroxyhenicosanoyl)-1-o-beta-d-glucosyl-15-methylhexadecasphing-4-enine

Structural Information

Molecular Formula
C44H85NO9
SMILES
CCCCCCCCCCCCCCCCCCCC(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=C/CCCCCCCCCC(C)C)O)O
InChI
InChI=1S/C44H85NO9/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-19-23-26-29-32-38(48)43(52)45-36(34-53-44-42(51)41(50)40(49)39(33-46)54-44)37(47)31-28-25-22-20-17-18-21-24-27-30-35(2)3/h28,31,35-42,44,46-51H,4-27,29-30,32-34H2,1-3H3,(H,45,52)/b31-28+/t36-,37+,38?,39+,40+,41-,42+,44+/m0/s1
InChIKey
UEPLVDQQWMQLTP-ZJIUDLAFSA-N
Compound name
2-hydroxy-N-[(E,2S,3R)-3-hydroxy-15-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadec-4-en-2-yl]henicosanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

771.62244 Da
Monoisotopic Mass

12.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 772.62972 288.2
[M+Na]+ 794.61166 288.8
[M-H]- 770.61516 280.8
[M+NH4]+ 789.65626 285.4
[M+K]+ 810.58560 292.6
[M+H-H2O]+ 754.61970 285.1
[M+HCOO]- 816.62064 281.6
[M+CH3COO]- 830.63629 290.3
[M+Na-2H]- 792.59711 265.6
[M]+ 771.62189 281.3
[M]- 771.62299 281.3
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.