CID 464286

2,3-dioh-nhbunh, 4bz opo3h deriv.

Structural Information

Molecular Formula
C34H41N2O7P
SMILES
COC1=CC=C(C=C1)CN[C@H](CC2=CC=CC=C2)[C@@H]([C@H]([C@@H](CC3=CC=CC=C3)NCC4=CC(=CC=C4)OC)O)OP(=O)(O)O
InChI
InChI=1S/C34H41N2O7P/c1-41-29-18-16-27(17-19-29)23-36-32(22-26-12-7-4-8-13-26)34(43-44(38,39)40)33(37)31(21-25-10-5-3-6-11-25)35-24-28-14-9-15-30(20-28)42-2/h3-20,31-37H,21-24H2,1-2H3,(H2,38,39,40)/t31-,32-,33+,34+/m1/s1
InChIKey
BGKKQUFAERMWRI-WZJLIZBTSA-N
Compound name
[(2R,3S,4S,5R)-4-hydroxy-5-[(3-methoxyphenyl)methylamino]-2-[(4-methoxyphenyl)methylamino]-1,6-diphenylhexan-3-yl] dihydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

620.26514 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 621.27242 245.0
[M+Na]+ 643.25436 239.7
[M-H]- 619.25786 249.8
[M+NH4]+ 638.29896 241.8
[M+K]+ 659.22830 238.3
[M+H-H2O]+ 603.26240 229.9
[M+HCOO]- 665.26334 262.4
[M+CH3COO]- 679.27899 263.2
[M+Na-2H]- 641.23981 240.4
[M]+ 620.26459 245.2
[M]- 620.26569 245.2
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.