CID 135465442

Gb-(d)k-neamine

Structural Information

Molecular Formula
C25H43N11O9
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=C3N=C(NC4=O)N)O)O)N)O)O)N
InChI
InChI=1S/C25H43N11O9/c26-4-2-1-3-11(33-13(37)7-36-8-32-15-21(36)34-25(30)35-23(15)43)22(42)31-6-12-17(39)18(40)14(29)24(44-12)45-20-10(28)5-9(27)16(38)19(20)41/h8-12,14,16-20,24,38-41H,1-7,26-29H2,(H,31,42)(H,33,37)(H3,30,34,35,43)/t9-,10+,11-,12-,14-,16+,17-,18-,19-,20-,24-/m1/s1
InChIKey
ZKLAGKWGZPKBOV-MWFLLWDISA-N
Compound name
(2R)-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-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]hexanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

641.3245 Da
Monoisotopic Mass

-6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 642.33178 240.5
[M+Na]+ 664.31372 239.8
[M-H]- 640.31722 230.8
[M+NH4]+ 659.35832 239.5
[M+K]+ 680.28766 243.4
[M+H-H2O]+ 624.32176 223.9
[M+HCOO]- 686.32270 240.7
[M+CH3COO]- 700.33835 244.2
[M+Na-2H]- 662.29917 261.7
[M]+ 641.32395 256.8
[M]- 641.32505 256.8
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.