CID 3013638

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

Structural Information

Molecular Formula
C36H66N12O8
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)OCCCCCCNC(=O)[C@@H](CC4=CN=CN4)N)O)N
InChI
InChI=1S/C36H66N12O8/c37-16-27-32(53-11-7-3-1-5-9-45-34(51)25(40)13-21-17-43-19-47-21)30(50)28(42)36(55-27)56-31-24(39)15-23(38)29(49)33(31)54-12-8-4-2-6-10-46-35(52)26(41)14-22-18-44-20-48-22/h17-20,23-33,36,49-50H,1-16,37-42H2,(H,43,47)(H,44,48)(H,45,51)(H,46,52)/t23-,24+,25-,26-,27-,28-,29+,30-,31-,32-,33-,36-/m1/s1
InChIKey
ZHOYNIMBVKGDPS-NLVLWTJKSA-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-[6-[[(2R)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]hexoxy]-3-hydroxycyclohexyl]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

794.51263 Da
Monoisotopic Mass

-4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 795.51991 277.2
[M+Na]+ 817.50185 276.7
[M-H]- 793.50535 269.3
[M+NH4]+ 812.54645 276.5
[M+K]+ 833.47579 283.3
[M+H-H2O]+ 777.50989 257.3
[M+HCOO]- 839.51083 276.7
[M+CH3COO]- 853.52648 279.3
[M+Na-2H]- 815.48730 297.9
[M]+ 794.51208 296.3
[M]- 794.51318 296.3
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.