CID 482568

Chembl390769

Structural Information

Molecular Formula
C19H30N4O7
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)C3=CC=CC=C3)O)O)N)O)O)N
InChI
InChI=1S/C19H30N4O7/c20-9-6-10(21)17(16(27)13(9)24)30-19-12(22)15(26)14(25)11(29-19)7-23-18(28)8-4-2-1-3-5-8/h1-5,9-17,19,24-27H,6-7,20-22H2,(H,23,28)/t9-,10+,11-,12-,13+,14-,15-,16-,17-,19-/m1/s1
InChIKey
RFCHIOAKEJJART-DUUNAYJJSA-N
Compound name
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]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

426.21146 Da
Monoisotopic Mass

-3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.21874 201.1
[M+Na]+ 449.20068 201.9
[M-H]- 425.20418 204.2
[M+NH4]+ 444.24528 204.9
[M+K]+ 465.17462 200.6
[M+H-H2O]+ 409.20872 192.0
[M+HCOO]- 471.20966 211.8
[M+CH3COO]- 485.22531 234.7
[M+Na-2H]- 447.18613 195.4
[M]+ 426.21091 191.2
[M]- 426.21201 191.2
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.