CID 505987

Chembl347725

Structural Information

Molecular Formula
C24H46N4O8
SMILES
CCCO[C@H]([C@@H]([C@H]([C@H](C(=O)N[C@@H](C(C)C)C(=O)NC)OCCC)O)O)C(=O)N[C@@H](C(C)C)C(=O)NC
InChI
InChI=1S/C24H46N4O8/c1-9-11-35-19(23(33)27-15(13(3)4)21(31)25-7)17(29)18(30)20(36-12-10-2)24(34)28-16(14(5)6)22(32)26-8/h13-20,29-30H,9-12H2,1-8H3,(H,25,31)(H,26,32)(H,27,33)(H,28,34)/t15-,16-,17+,18+,19+,20+/m0/s1
InChIKey
JTXCFPRXXXJTRO-VTYCOLDWSA-N
Compound name
(2R,3R,4R,5R)-3,4-dihydroxy-N,N'-bis[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]-2,5-dipropoxyhexanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

518.33154 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 519.33882 226.1
[M+Na]+ 541.32076 238.7
[M-H]- 517.32426 239.7
[M+NH4]+ 536.36536 238.4
[M+K]+ 557.29470 236.0
[M+H-H2O]+ 501.32880 227.6
[M+HCOO]- 563.32974 203.5
[M+CH3COO]- 577.34539 257.9
[M+Na-2H]- 539.30621 218.7
[M]+ 518.33099 216.9
[M]- 518.33209 216.9
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.