CID 469628

Chembl166604

Structural Information

Molecular Formula
C37H42N2O7
SMILES
C1=CC=C(C=C1)CN2[C@@H]([C@@H]([C@H]([C@H](N(C2=O)CC3=CC=CC=C3)CC4=CC=C(C=C4)OCCO)O)O)CC5=CC=C(C=C5)OCCO
InChI
InChI=1S/C37H42N2O7/c40-19-21-45-31-15-11-27(12-16-31)23-33-35(42)36(43)34(24-28-13-17-32(18-14-28)46-22-20-41)39(26-30-9-5-2-6-10-30)37(44)38(33)25-29-7-3-1-4-8-29/h1-18,33-36,40-43H,19-26H2/t33-,34-,35+,36+/m1/s1
InChIKey
QLKAFUZDAZPRSE-NWJWHWDBSA-N
Compound name
(4R,5S,6S,7R)-1,3-dibenzyl-5,6-dihydroxy-4,7-bis[[4-(2-hydroxyethoxy)phenyl]methyl]-1,3-diazepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

626.2992 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 627.30648 258.1
[M+Na]+ 649.28842 257.7
[M-H]- 625.29192 265.2
[M+NH4]+ 644.33302 253.0
[M+K]+ 665.26236 257.7
[M+H-H2O]+ 609.29646 244.0
[M+HCOO]- 671.29740 265.7
[M+CH3COO]- 685.31305 256.4
[M+Na-2H]- 647.27387 251.4
[M]+ 626.29865 254.9
[M]- 626.29975 254.9
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.