CID 3013640

1,10-phenanthroline-4-carboxylic acid {6-[(2r,3s,4r,5r,6r)-5-amino-2-aminomethyl-6-((1r,2r,3s,4r,6s)-4,6-diamino-2,3-dihydroxy-cyclohexyloxy)-4-hydroxy-tetrahydro-pyran-3-yloxy]-hexyl}-amide

Structural Information

Molecular Formula
C31H45N7O7
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)C3=C4C=CC5=C(C4=NC=C3)N=CC=C5)O)N)O)O)N
InChI
InChI=1S/C31H45N7O7/c32-15-21-29(26(40)22(35)31(44-21)45-28-20(34)14-19(33)25(39)27(28)41)43-13-4-2-1-3-10-38-30(42)18-9-12-37-24-17(18)8-7-16-6-5-11-36-23(16)24/h5-9,11-12,19-22,25-29,31,39-41H,1-4,10,13-15,32-35H2,(H,38,42)/t19-,20+,21-,22-,25+,26-,27-,28-,29-,31-/m1/s1
InChIKey
CGNPWEHFQNMKLU-AGCHGEGHSA-N
Compound name
N-[6-[(2R,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-4-hydroxyoxan-3-yl]oxyhexyl]-1,10-phenanthroline-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

627.3381 Da
Monoisotopic Mass

-2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 628.34538 239.9
[M+Na]+ 650.32732 243.4
[M-H]- 626.33082 231.9
[M+NH4]+ 645.37192 240.7
[M+K]+ 666.30126 241.2
[M+H-H2O]+ 610.33536 224.4
[M+HCOO]- 672.33630 242.3
[M+CH3COO]- 686.35195 246.0
[M+Na-2H]- 648.31277 265.3
[M]+ 627.33755 260.9
[M]- 627.33865 260.9
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.