CID 5742901

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

Structural Information

Molecular Formula
C35H70N2O8
SMILES
CC1[C@H](O[C@H]([C@@H]([C@H]1O)O)O[C@H](CCCCCCCCCC(=O)CCCCCCCCCCCC[C@H]([C@@H](C)N)O)[C@H](CO)N)CO
InChI
InChI=1S/C35H70N2O8/c1-26-32(25-39)45-35(34(43)33(26)42)44-31(29(37)24-38)23-19-15-11-7-9-13-17-21-28(40)20-16-12-8-5-3-4-6-10-14-18-22-30(41)27(2)36/h26-27,29-35,38-39,41-43H,3-25,36-37H2,1-2H3/t26?,27-,29+,30-,31-,32-,33+,34-,35-/m1/s1
InChIKey
GSMZVXRHJNMZBN-KOYMBQHFSA-N
Compound name
(2S,3R,26R,27R)-2,27-diamino-3-[(2R,3R,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-1,26-dihydroxyoctacosan-13-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

646.51324 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 647.52052 256.2
[M+Na]+ 669.50246 260.0
[M-H]- 645.50596 252.3
[M+NH4]+ 664.54706 251.9
[M+K]+ 685.47640 259.1
[M+H-H2O]+ 629.51050 253.1
[M+HCOO]- 691.51144 250.6
[M+CH3COO]- 705.52709 272.8
[M+Na-2H]- 667.48791 237.5
[M]+ 646.51269 245.7
[M]- 646.51379 245.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.