CID 3009315

Chembl285354

Structural Information

Molecular Formula
C32H40N2O5
SMILES
C1=CC=C(C=C1)C[C@@H]2[C@@H]([C@H]([C@H](N(C(=O)N2CCCCCO)CC3=CC=C(C=C3)CO)CC4=CC=CC=C4)O)O
InChI
InChI=1S/C32H40N2O5/c35-19-9-3-8-18-33-28(20-24-10-4-1-5-11-24)30(37)31(38)29(21-25-12-6-2-7-13-25)34(32(33)39)22-26-14-16-27(23-36)17-15-26/h1-2,4-7,10-17,28-31,35-38H,3,8-9,18-23H2/t28-,29-,30+,31+/m1/s1
InChIKey
CBKBMLZVZNDFDQ-VKONIRKNSA-N
Compound name
(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1-[[4-(hydroxymethyl)phenyl]methyl]-3-(5-hydroxypentyl)-1,3-diazepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

532.2937 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 533.30098 236.4
[M+Na]+ 555.28292 237.2
[M-H]- 531.28642 240.9
[M+NH4]+ 550.32752 235.8
[M+K]+ 571.25686 235.4
[M+H-H2O]+ 515.29096 224.3
[M+HCOO]- 577.29190 244.8
[M+CH3COO]- 591.30755 241.0
[M+Na-2H]- 553.26837 230.2
[M]+ 532.29315 231.7
[M]- 532.29425 231.7
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.