CID 463372

Chembl87408

Structural Information

Molecular Formula
C38H38N2O4
SMILES
C1=CC=C(C=C1)C[C@@H]2[C@@H]([C@H]([C@H](N(C(=O)N2CC3=CC=C(C=C3)CO)CC4=CC5=CC=CC=C5C=C4)CC6=CC=CC=C6)O)O
InChI
InChI=1S/C38H38N2O4/c41-26-30-17-15-29(16-18-30)24-39-34(22-27-9-3-1-4-10-27)36(42)37(43)35(23-28-11-5-2-6-12-28)40(38(39)44)25-31-19-20-32-13-7-8-14-33(32)21-31/h1-21,34-37,41-43H,22-26H2/t34-,35-,36+,37+/m1/s1
InChIKey
CGEAVTIBLIALNG-MDOFDWFASA-N
Compound name
(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1-[[4-(hydroxymethyl)phenyl]methyl]-3-(naphthalen-2-ylmethyl)-1,3-diazepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

586.28314 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 587.29042 254.5
[M+Na]+ 609.27236 256.7
[M-H]- 585.27586 263.7
[M+NH4]+ 604.31696 252.6
[M+K]+ 625.24630 253.2
[M+H-H2O]+ 569.28040 240.9
[M+HCOO]- 631.28134 262.3
[M+CH3COO]- 645.29699 256.6
[M+Na-2H]- 607.25781 249.4
[M]+ 586.28259 248.1
[M]- 586.28369 248.1
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.