CID 462355

Substituted cyclic urea 67

Structural Information

Molecular Formula
C33H36N4O5
SMILES
C1=CC(=CC=C1CN2[C@@H]([C@@H]([C@H]([C@H](N(C2=O)CC3=CC=C(C=C3)CO)CC4=CC=NC=C4)O)O)CC5=CC=NC=C5)CO
InChI
InChI=1S/C33H36N4O5/c38-21-27-5-1-25(2-6-27)19-36-29(17-23-9-13-34-14-10-23)31(40)32(41)30(18-24-11-15-35-16-12-24)37(33(36)42)20-26-3-7-28(22-39)8-4-26/h1-16,29-32,38-41H,17-22H2/t29-,30-,31+,32+/m1/s1
InChIKey
NDDPZDNJJKSILL-ZRTHHSRSSA-N
Compound name
(4R,5S,6S,7R)-5,6-dihydroxy-1,3-bis[[4-(hydroxymethyl)phenyl]methyl]-4,7-bis(pyridin-4-ylmethyl)-1,3-diazepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

568.26855 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 569.27583 247.2
[M+Na]+ 591.25777 249.6
[M-H]- 567.26127 252.8
[M+NH4]+ 586.30237 242.2
[M+K]+ 607.23171 247.0
[M+H-H2O]+ 551.26581 231.8
[M+HCOO]- 613.26675 253.4
[M+CH3COO]- 627.28240 248.8
[M+Na-2H]- 589.24322 242.0
[M]+ 568.26800 241.3
[M]- 568.26910 241.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.