CID 3013633

(2r,3s,4r,5r,6r)-5-amino-2-(aminomethyl)-6-[(1r,2r,3s,4r,6s)-4,6-diamino-2-(6-aminohexoxy)-3-hydroxy-cyclohexoxy]tetrahydropyran-3,4-diol

Structural Information

Molecular Formula
C18H39N5O6
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)O)O)N)OCCCCCCN)O)N
InChI
InChI=1S/C18H39N5O6/c19-5-3-1-2-4-6-27-17-13(24)9(21)7-10(22)16(17)29-18-12(23)15(26)14(25)11(8-20)28-18/h9-18,24-26H,1-8,19-23H2/t9-,10+,11-,12-,13+,14-,15-,16-,17-,18-/m1/s1
InChIKey
VLTKTMWLMWRLBQ-IKKGWKPSSA-N
Compound name
(2R,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2-(6-aminohexoxy)-3-hydroxycyclohexyl]oxyoxane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

421.29004 Da
Monoisotopic Mass

-4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.29732 202.0
[M+Na]+ 444.27926 201.9
[M-H]- 420.28276 201.7
[M+NH4]+ 439.32386 206.6
[M+K]+ 460.25320 200.5
[M+H-H2O]+ 404.28730 193.0
[M+HCOO]- 466.28824 213.5
[M+CH3COO]- 480.30389 239.9
[M+Na-2H]- 442.26471 194.2
[M]+ 421.28949 193.1
[M]- 421.29059 193.1
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.