CID 3013641

N-[6-(6-{(5s,2r,3r,4r,6r)-3-amino-6-(aminomethyl)-4-hydroxy-5-[6-(pyridino[3,2-h]quinolin-4-ylcarbonylamino)hexyloxy](2h-3,4,5,6-tetrahydropyran-2-yloxy)}(2s,5s,1r,3r,6r)-3,5-diamino-2-hydroxycyclohexyloxy)hexyl]pyridino[3,2-h]quinolin-4-ylcarboxamide

Structural Information

Molecular Formula
C50H64N10O8
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)OCCCCCCNC(=O)C6=C7C=CC8=C(C7=NC=C6)N=CC=C8)O)N
InChI
InChI=1S/C50H64N10O8/c51-28-37-46(65-25-7-3-1-5-19-59-48(63)33-17-23-57-41-31(33)15-13-29-11-9-21-55-39(29)41)44(62)38(54)50(67-37)68-45-36(53)27-35(52)43(61)47(45)66-26-8-4-2-6-20-60-49(64)34-18-24-58-42-32(34)16-14-30-12-10-22-56-40(30)42/h9-18,21-24,35-38,43-47,50,61-62H,1-8,19-20,25-28,51-54H2,(H,59,63)(H,60,64)/t35-,36+,37-,38-,43+,44-,45-,46-,47-,50-/m1/s1
InChIKey
ZRAHXCMGPFDJOM-JIFUPGJPSA-N
Compound name
N-[6-[(2R,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-3-hydroxy-2-[6-(1,10-phenanthroline-4-carbonylamino)hexoxy]cyclohexyl]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

932.49084 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 933.49812 278.5
[M+Na]+ 955.48006 283.8
[M-H]- 931.48356 271.5
[M+NH4]+ 950.52466 280.1
[M+K]+ 971.45400 277.3
[M+H-H2O]+ 915.48810 261.3
[M+HCOO]- 977.48904 280.7
[M+CH3COO]- 991.50469 283.3
[M+Na-2H]- 953.46551 302.0
[M]+ 932.49029 310.4
[M]- 932.49139 310.4
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.