CID 3039106

Penta-n-benzylaminosidin

Structural Information

Molecular Formula
C58H75N5O14
SMILES
C1C(C(C(C(C1NCC2=CC=CC=C2)OC3C(C(C(C(O3)CO)O)O)NCC4=CC=CC=C4)OC5C(C(C(O5)CO)OC6C(C(C(C(O6)CNCC7=CC=CC=C7)O)O)NCC8=CC=CC=C8)O)O)NCC9=CC=CC=C9
InChI
InChI=1S/C58H75N5O14/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/h1-25,40-71H,26-34H2
InChIKey
BFAKEIAVBRGVST-UHFFFAOYSA-N
Compound name
5-(benzylamino)-2-[(benzylamino)methyl]-6-[5-[3,5-bis(benzylamino)-2-[3-(benzylamino)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1065.531 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1066.5383 331.1
[M+Na]+ 1088.5202 333.7
[M+NH4]+ 1083.5648 333.9
[M+K]+ 1104.4942 333.7
[M-H]- 1064.5237 329.3
[M+Na-2H]- 1086.5057 349.3
[M]+ 1065.5305 333.3
[M]- 1065.5315 333.3
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.