CID 486650

13-(n-{2-[(4s,2r,3r,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)(2h-3,4,5,6-tetrahydropyran-2-yloxy)]-1-[n-(2-hydroxyethyl)carbamoyl]ethyl}carbamoyl)tridecanoic acid

Structural Information

Molecular Formula
C25H46N2O11
SMILES
C(CCCCCCC(=O)O)CCCCCC(=O)NC(CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)C(=O)NCCO
InChI
InChI=1S/C25H46N2O11/c28-14-13-26-24(36)17(16-37-25-23(35)22(34)21(33)18(15-29)38-25)27-19(30)11-9-7-5-3-1-2-4-6-8-10-12-20(31)32/h17-18,21-23,25,28-29,33-35H,1-16H2,(H,26,36)(H,27,30)(H,31,32)/t17?,18-,21+,22+,23-,25-/m1/s1
InChIKey
JTTXJCLBINNHQE-WMZYHITMSA-N
Compound name
14-[[1-(2-hydroxyethylamino)-1-oxo-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]amino]-14-oxotetradecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

550.3102 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 551.31748 234.7
[M+Na]+ 573.29942 238.3
[M-H]- 549.30292 236.6
[M+NH4]+ 568.34402 231.4
[M+K]+ 589.27336 232.4
[M+H-H2O]+ 533.30746 232.2
[M+HCOO]- 595.30840 236.6
[M+CH3COO]- 609.32405 247.7
[M+Na-2H]- 571.28487 218.4
[M]+ 550.30965 225.0
[M]- 550.31075 225.0
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.