CID 3009301

(4r,5s,6s,7r)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis(8-hydroxyoctyl)-1,3-diazepan-2-one

Structural Information

Molecular Formula
C35H54N2O5
SMILES
C1=CC=C(C=C1)C[C@@H]2[C@@H]([C@H]([C@H](N(C(=O)N2CCCCCCCCO)CCCCCCCCO)CC3=CC=CC=C3)O)O
InChI
InChI=1S/C35H54N2O5/c38-25-17-7-3-1-5-15-23-36-31(27-29-19-11-9-12-20-29)33(40)34(41)32(28-30-21-13-10-14-22-30)37(35(36)42)24-16-6-2-4-8-18-26-39/h9-14,19-22,31-34,38-41H,1-8,15-18,23-28H2/t31-,32-,33+,34+/m1/s1
InChIKey
HSHYCDVIHVMARS-WZJLIZBTSA-N
Compound name
(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis(8-hydroxyoctyl)-1,3-diazepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

582.40326 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 583.41054 248.7
[M+Na]+ 605.39248 246.0
[M-H]- 581.39598 248.7
[M+NH4]+ 600.43708 246.4
[M+K]+ 621.36642 243.8
[M+H-H2O]+ 565.40052 236.3
[M+HCOO]- 627.40146 255.0
[M+CH3COO]- 641.41711 251.0
[M+Na-2H]- 603.37793 239.9
[M]+ 582.40271 247.0
[M]- 582.40381 247.0
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.