CID 171120233

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

Structural Information

Molecular Formula
C53H103NO15
SMILES
CCCCCCCCCCCCCCCCCCCCC[C@H](C(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O)O)[C@@H]([C@@H](CCCCCCCCCCCC(C)C)O)O)O
InChI
InChI=1S/C53H103NO15/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-25-28-31-34-41(57)51(65)54-39(44(58)40(56)33-30-27-24-22-19-20-23-26-29-32-38(2)3)36-66-52-50(64)48(62)46(60)43(69-52)37-67-53-49(63)47(61)45(59)42(35-55)68-53/h38-50,52-53,55-64H,4-37H2,1-3H3,(H,54,65)/t39-,40+,41+,42+,43+,44-,45-,46+,47-,48-,49+,50+,52+,53-/m0/s1
InChIKey
SMHGKQJBEXXJMY-BQIOMQIMSA-N
Compound name
(2R)-N-[(2S,3S,4R)-3,4-dihydroxy-16-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyheptadecan-2-yl]-2-hydroxytricosanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

993.7328 Da
Monoisotopic Mass

11.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 994.74008 311.2
[M+Na]+ 1016.7220 309.8
[M-H]- 992.72552 308.4
[M+NH4]+ 1011.7666 310.7
[M+K]+ 1032.6960 304.2
[M+H-H2O]+ 976.73006 297.5
[M+HCOO]- 1038.7310 310.9
[M+CH3COO]- 1052.7467 325.4
[M+Na-2H]- 1014.7075 341.2
[M]+ 993.73225 319.5
[M]- 993.73335 319.5
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.