CID 469844

Chembl56041

Structural Information

Molecular Formula
C27H34N2O7
SMILES
C1COCC1OC(=O)N(CC2=CC=CC=C2)CC(CN(CC3=CC=CC=C3)C(=O)OC4CCOC4)O
InChI
InChI=1S/C27H34N2O7/c30-23(17-28(15-21-7-3-1-4-8-21)26(31)35-24-11-13-33-19-24)18-29(16-22-9-5-2-6-10-22)27(32)36-25-12-14-34-20-25/h1-10,23-25,30H,11-20H2
InChIKey
XQYXWHRZKVRCGT-UHFFFAOYSA-N
Compound name
oxolan-3-yl N-benzyl-N-[3-[benzyl(oxolan-3-yloxycarbonyl)amino]-2-hydroxypropyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

498.2366 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 499.24388 218.4
[M+Na]+ 521.22582 214.1
[M-H]- 497.22932 231.3
[M+NH4]+ 516.27042 223.5
[M+K]+ 537.19976 217.1
[M+H-H2O]+ 481.23386 209.0
[M+HCOO]- 543.23480 235.0
[M+CH3COO]- 557.25045 241.4
[M+Na-2H]- 519.21127 213.5
[M]+ 498.23605 219.3
[M]- 498.23715 219.3
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.