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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.