CID 53481196

Schembl23087055

Structural Information

Molecular Formula
C63H118N2O21
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O[C@@]3(C[C@@H]([C@H](C(O3)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)[C@@H](CCCCCCCCCCCCCCC)O
InChI
InChI=1S/C63H118N2O21/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-25-27-29-31-33-35-37-50(73)65-44(45(70)36-34-32-30-28-26-24-17-15-13-11-9-7-5-2)42-81-60-55(77)54(76)57(49(41-68)83-60)84-61-56(78)59(53(75)48(40-67)82-61)86-63(62(79)80)38-46(71)51(64-43(3)69)58(85-63)52(74)47(72)39-66/h44-49,51-61,66-68,70-72,74-78H,4-42H2,1-3H3,(H,64,69)(H,65,73)(H,79,80)/t44-,45+,46-,47+,48+,49+,51+,52+,53-,54+,55+,56+,57+,58?,59-,60+,61-,63-/m0/s1
InChIKey
RVEVFONPRRNOAB-CXQZVJPLSA-N
Compound name
(2S,4S,5R)-5-acetamido-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[(2S,3R)-2-(docosanoylamino)-3-hydroxyoctadecoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

5
Patents

1238.8228 Da
Monoisotopic Mass

10.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1239.8301 346.4
[M+Na]+ 1261.8120 342.2
[M-H]- 1237.8155 345.7
[M+NH4]+ 1256.8566 345.3
[M+K]+ 1277.7860 337.9
[M+H-H2O]+ 1221.8201 334.4
[M+HCOO]- 1283.8210 344.7
[M+CH3COO]- 1297.8367 346.0
[M+Na-2H]- 1259.7975 380.9
[M]+ 1238.8223 350.4
[M]- 1238.8233 350.4
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.