CID 3039121

Penta-n-benzylideneaminosidin

Structural Information

Molecular Formula
C58H65N5O14
SMILES
C1C(C(C(C(C1N=CC2=CC=CC=C2)OC3C(C(C(C(O3)CO)O)O)N=CC4=CC=CC=C4)OC5C(C(C(O5)CO)OC6C(C(C(C(O6)C=NCC7=CC=CC=C7)O)O)N=CC8=CC=CC=C8)O)O)N=CC9=CC=CC=C9
InChI
InChI=1S/C58H65N5O14/c64-33-43-49(68)51(70)46(63-31-39-24-14-5-15-25-39)57(73-43)75-53-41(61-29-37-20-10-3-11-21-37)26-40(60-28-36-18-8-2-9-19-36)47(66)55(53)77-58-52(71)54(44(34-65)74-58)76-56-45(62-30-38-22-12-4-13-23-38)50(69)48(67)42(72-56)32-59-27-35-16-6-1-7-17-35/h1-25,28-32,40-58,64-71H,26-27,33-34H2
InChIKey
XMCFYNXNCYDNGD-UHFFFAOYSA-N
Compound name
5-(benzylideneamino)-6-[4,6-bis(benzylideneamino)-2-[4-[3-(benzylideneamino)-6-(benzyliminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxy-2-(hydroxymethyl)oxane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1055.4528 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1056.4601 328.4
[M+Na]+ 1078.4420 330.9
[M+NH4]+ 1073.4866 331.1
[M+K]+ 1094.4160 331.4
[M-H]- 1054.4455 326.6
[M+Na-2H]- 1076.4275 347.9
[M]+ 1055.4523 330.5
[M]- 1055.4533 330.5
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.