CID 470657

(4r,5s,6s,7r)-1,3-bis{[4-(hydroxymethyl)phenyl]methyl}-4,7-bis(phenoxymethyl)-5,6-dihydroxy-1,3-diazepan-2-one

Structural Information

Molecular Formula
C35H38N2O7
SMILES
C1=CC=C(C=C1)OC[C@@H]2[C@@H]([C@H]([C@H](N(C(=O)N2CC3=CC=C(C=C3)CO)CC4=CC=C(C=C4)CO)COC5=CC=CC=C5)O)O
InChI
InChI=1S/C35H38N2O7/c38-21-27-15-11-25(12-16-27)19-36-31(23-43-29-7-3-1-4-8-29)33(40)34(41)32(24-44-30-9-5-2-6-10-30)37(35(36)42)20-26-13-17-28(22-39)18-14-26/h1-18,31-34,38-41H,19-24H2/t31-,32-,33+,34+/m1/s1
InChIKey
AHMPQPOFMWFJEZ-WZJLIZBTSA-N
Compound name
(4R,5S,6S,7R)-5,6-dihydroxy-1,3-bis[[4-(hydroxymethyl)phenyl]methyl]-4,7-bis(phenoxymethyl)-1,3-diazepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

21
Patents

598.2679 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 599.27518 250.7
[M+Na]+ 621.25712 251.3
[M-H]- 597.26062 258.4
[M+NH4]+ 616.30172 246.8
[M+K]+ 637.23106 251.5
[M+H-H2O]+ 581.26516 237.1
[M+HCOO]- 643.26610 259.1
[M+CH3COO]- 657.28175 251.3
[M+Na-2H]- 619.24257 244.9
[M]+ 598.26735 247.1
[M]- 598.26845 247.1
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

patents stripe