CID 15119922

Chembl3401888

Structural Information

Molecular Formula
C18H38N6O7
SMILES
C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CNC(=O)[C@H](CCCCN)N)O)O)N)O)O)N
InChI
InChI=1S/C18H38N6O7/c19-4-2-1-3-7(20)17(29)24-6-10-13(26)14(27)11(23)18(30-10)31-16-9(22)5-8(21)12(25)15(16)28/h7-16,18,25-28H,1-6,19-23H2,(H,24,29)/t7-,8+,9-,10+,11+,12-,13+,14+,15+,16+,18+/m0/s1
InChIKey
NJSHQNRLMQMGKF-XBFBVXGISA-N
Compound name
(2S)-2,6-diamino-N-[[(2R,3S,4R,5R,6R)-5-amino-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-3,4-dihydroxyoxan-2-yl]methyl]hexanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

450.2802 Da
Monoisotopic Mass

-5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.28748 209.7
[M+Na]+ 473.26942 210.1
[M-H]- 449.27292 202.7
[M+NH4]+ 468.31402 210.1
[M+K]+ 489.24336 214.6
[M+H-H2O]+ 433.27746 196.4
[M+HCOO]- 495.27840 212.2
[M+CH3COO]- 509.29405 248.2
[M+Na-2H]- 471.25487 243.3
[M]+ 450.27965 223.9
[M]- 450.28075 223.9
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.