CID 501257

(2s,3r,26r,27r)-2,27-diamino-1,26-dihydroxy-3-[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-octacosan-13-one

Structural Information

Molecular Formula
C34H68N2O9
SMILES
C[C@H]([C@@H](CCCCCCCCCCCCC(=O)CCCCCCCCC[C@H]([C@H](CO)N)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)N
InChI
InChI=1S/C34H68N2O9/c1-25(35)28(40)21-17-13-9-5-3-2-4-7-11-15-19-26(39)20-16-12-8-6-10-14-18-22-29(27(36)23-37)44-34-33(43)32(42)31(41)30(24-38)45-34/h25,27-34,37-38,40-43H,2-24,35-36H2,1H3/t25-,27+,28-,29-,30-,31-,32+,33-,34-/m1/s1
InChIKey
XJGZZDLCVLWEBE-LBAMHCMXSA-N
Compound name
(2S,3R,26R,27R)-2,27-diamino-1,26-dihydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctacosan-13-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

648.4925 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 649.49978 254.1
[M+Na]+ 671.48172 256.4
[M-H]- 647.48522 250.6
[M+NH4]+ 666.52632 248.2
[M+K]+ 687.45566 255.2
[M+H-H2O]+ 631.48976 250.0
[M+HCOO]- 693.49070 247.1
[M+CH3COO]- 707.50635 270.5
[M+Na-2H]- 669.46717 234.7
[M]+ 648.49195 242.7
[M]- 648.49305 242.7
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.