CID 3013635

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

Structural Information

Molecular Formula
C24H52N6O6
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)OCCCCCCN)O)N)OCCCCCCN)O)N
InChI
InChI=1S/C24H52N6O6/c25-9-5-1-3-7-11-33-22-17(14-27)35-24(18(30)20(22)32)36-21-16(29)13-15(28)19(31)23(21)34-12-8-4-2-6-10-26/h15-24,31-32H,1-14,25-30H2/t15-,16+,17-,18-,19+,20-,21-,22-,23-,24-/m1/s1
InChIKey
AIALUCATICJNNQ-BSWCDLQYSA-N
Compound name
(2R,3S,4R,5R,6R)-5-amino-3-(6-aminohexoxy)-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2-(6-aminohexoxy)-3-hydroxycyclohexyl]oxyoxan-4-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

520.39484 Da
Monoisotopic Mass

-3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 521.40212 225.2
[M+Na]+ 543.38406 222.1
[M-H]- 519.38756 224.6
[M+NH4]+ 538.42866 226.0
[M+K]+ 559.35800 220.8
[M+H-H2O]+ 503.39210 214.7
[M+HCOO]- 565.39304 236.6
[M+CH3COO]- 579.40869 264.3
[M+Na-2H]- 541.36951 260.3
[M]+ 520.39429 218.5
[M]- 520.39539 218.5
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.