CID 3009314

167824-57-9

Structural Information

Molecular Formula
C36H42N2O4
SMILES
C1=CC=C(C=C1)C[C@@H]2[C@@H]([C@H]([C@H](N(C(=O)N2CCCCCCO)CC3=CC4=CC=CC=C4C=C3)CC5=CC=CC=C5)O)O
InChI
InChI=1S/C36H42N2O4/c39-22-12-2-1-11-21-37-32(24-27-13-5-3-6-14-27)34(40)35(41)33(25-28-15-7-4-8-16-28)38(36(37)42)26-29-19-20-30-17-9-10-18-31(30)23-29/h3-10,13-20,23,32-35,39-41H,1-2,11-12,21-22,24-26H2/t32-,33-,34+,35+/m1/s1
InChIKey
CHGFIFIAOAPMEW-WDKGQIBQSA-N
Compound name
(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1-(6-hydroxyhexyl)-3-(naphthalen-2-ylmethyl)-1,3-diazepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

566.31445 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 567.32173 248.1
[M+Na]+ 589.30367 249.3
[M-H]- 565.30717 254.2
[M+NH4]+ 584.34827 247.5
[M+K]+ 605.27761 245.8
[M+H-H2O]+ 549.31171 235.4
[M+HCOO]- 611.31265 255.9
[M+CH3COO]- 625.32830 250.2
[M+Na-2H]- 587.28912 242.9
[M]+ 566.31390 243.5
[M]- 566.31500 243.5
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.