CID 3013637

(2r)-2-amino-n-[6-[(2r,3s,4r,5r,6r)-5-amino-2-(aminomethyl)-6-[(1r,2r,3s,4r,6s)-4,6-diamino-2,3-dihydroxy-cyclohexoxy]-4-hydroxy-tetrahydropyran-3-yl]oxyhexyl]-3-(1h-imidazol-4-yl)propanamide

Structural Information

Molecular Formula
C24H46N8O7
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)CN)OCCCCCCNC(=O)[C@@H](CC3=CN=CN3)N)O)N)O)O)N
InChI
InChI=1S/C24H46N8O7/c25-9-16-22(19(34)17(29)24(38-16)39-21-14(27)8-13(26)18(33)20(21)35)37-6-4-2-1-3-5-31-23(36)15(28)7-12-10-30-11-32-12/h10-11,13-22,24,33-35H,1-9,25-29H2,(H,30,32)(H,31,36)/t13-,14+,15-,16-,17-,18+,19-,20-,21-,22-,24-/m1/s1
InChIKey
FGAQEJRJCPAVOL-LCZNQVJPSA-N
Compound name
(2R)-2-amino-N-[6-[(2R,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-4-hydroxyoxan-3-yl]oxyhexyl]-3-(1H-imidazol-5-yl)propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

558.34894 Da
Monoisotopic Mass

-5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 559.35622 232.8
[M+Na]+ 581.33816 233.3
[M-H]- 557.34166 224.4
[M+NH4]+ 576.38276 232.5
[M+K]+ 597.31210 238.5
[M+H-H2O]+ 541.34620 216.6
[M+HCOO]- 603.34714 234.0
[M+CH3COO]- 617.36279 237.9
[M+Na-2H]- 579.32361 257.2
[M]+ 558.34839 246.8
[M]- 558.34949 246.8
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.