CID 15955897

Ab-(l)k-neamine

Structural Information

Molecular Formula
C25H43N11O8
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)NC(=O)CN3C=NC4=C(N=CN=C43)N)O)O)N)O)O)N
InChI
InChI=1S/C25H43N11O8/c26-4-2-1-3-12(35-14(37)7-36-9-34-16-22(30)32-8-33-23(16)36)24(42)31-6-13-18(39)19(40)15(29)25(43-13)44-21-11(28)5-10(27)17(38)20(21)41/h8-13,15,17-21,25,38-41H,1-7,26-29H2,(H,31,42)(H,35,37)(H2,30,32,33)/t10-,11+,12+,13-,15-,17+,18-,19-,20-,21-,25-/m1/s1
InChIKey
BNNHYAXDZUDHBC-NHPHWFFJSA-N
Compound name
(2S)-6-amino-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]-2-[[2-(6-aminopurin-9-yl)acetyl]amino]hexanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

625.3296 Da
Monoisotopic Mass

-6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 626.33688 239.7
[M+Na]+ 648.31882 239.5
[M-H]- 624.32232 229.9
[M+NH4]+ 643.36342 238.9
[M+K]+ 664.29276 242.8
[M+H-H2O]+ 608.32686 222.8
[M+HCOO]- 670.32780 240.1
[M+CH3COO]- 684.34345 243.7
[M+Na-2H]- 646.30427 260.9
[M]+ 625.32905 257.5
[M]- 625.33015 257.5
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.