CID 394214

Nsc697496

Structural Information

Molecular Formula
C42H42N2O10
SMILES
C1=CC=C(C=C1)COC(=O)NC(CC2=CC=C(C=C2)OC3=C(C=CC(=C3)CC(CO)NC(=O)OCC4=CC=CC=C4)OC(=O)OCC5=CC=CC=C5)CO
InChI
InChI=1S/C42H42N2O10/c45-25-35(43-40(47)50-27-31-10-4-1-5-11-31)22-30-16-19-37(20-17-30)53-39-24-34(18-21-38(39)54-42(49)52-29-33-14-8-3-9-15-33)23-36(26-46)44-41(48)51-28-32-12-6-2-7-13-32/h1-21,24,35-36,45-46H,22-23,25-29H2,(H,43,47)(H,44,48)
InChIKey
UWBZUDIZDPQQDR-UHFFFAOYSA-N
Compound name
benzyl [4-[3-hydroxy-2-(phenylmethoxycarbonylamino)propyl]-2-[4-[3-hydroxy-2-(phenylmethoxycarbonylamino)propyl]phenoxy]phenyl] carbonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

734.28394 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 735.29122 267.0
[M+Na]+ 757.27316 260.3
[M-H]- 733.27666 276.2
[M+NH4]+ 752.31776 258.3
[M+K]+ 773.24710 260.6
[M+H-H2O]+ 717.28120 251.1
[M+HCOO]- 779.28214 280.3
[M+CH3COO]- 793.29779 279.8
[M+Na-2H]- 755.25861 263.3
[M]+ 734.28339 270.3
[M]- 734.28449 270.3
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.