CID 3009318

167824-65-9

Structural Information

Molecular Formula
C34H42N2O6
SMILES
CCOC(=O)C1=CC=CC(=C1)CN2[C@@H]([C@@H]([C@H]([C@H](N(C2=O)CCCCCO)CC3=CC=CC=C3)O)O)CC4=CC=CC=C4
InChI
InChI=1S/C34H42N2O6/c1-2-42-33(40)28-18-12-17-27(21-28)24-36-30(23-26-15-8-4-9-16-26)32(39)31(38)29(22-25-13-6-3-7-14-25)35(34(36)41)19-10-5-11-20-37/h3-4,6-9,12-18,21,29-32,37-39H,2,5,10-11,19-20,22-24H2,1H3/t29-,30-,31+,32+/m1/s1
InChIKey
IZMLLFHMZHNYNG-ZRTHHSRSSA-N
Compound name
ethyl 3-[[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-3-(5-hydroxypentyl)-2-oxo-1,3-diazepan-1-yl]methyl]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

574.30426 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 575.31154 244.9
[M+Na]+ 597.29348 245.0
[M-H]- 573.29698 250.5
[M+NH4]+ 592.33808 243.0
[M+K]+ 613.26742 244.7
[M+H-H2O]+ 557.30152 232.3
[M+HCOO]- 619.30246 253.4
[M+CH3COO]- 633.31811 250.1
[M+Na-2H]- 595.27893 237.5
[M]+ 574.30371 242.4
[M]- 574.30481 242.4
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.