CID 3009306

167824-62-6

Structural Information

Molecular Formula
C31H46N2O5
SMILES
COCCCCCN1[C@@H]([C@@H]([C@H]([C@H](N(C1=O)CCCCCOC)CC2=CC=CC=C2)O)O)CC3=CC=CC=C3
InChI
InChI=1S/C31H46N2O5/c1-37-21-13-5-11-19-32-27(23-25-15-7-3-8-16-25)29(34)30(35)28(24-26-17-9-4-10-18-26)33(31(32)36)20-12-6-14-22-38-2/h3-4,7-10,15-18,27-30,34-35H,5-6,11-14,19-24H2,1-2H3/t27-,28-,29+,30+/m1/s1
InChIKey
HIMYXPUMLAHVRJ-XAZDILKDSA-N
Compound name
(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis(5-methoxypentyl)-1,3-diazepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

526.3407 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 527.34798 233.2
[M+Na]+ 549.32992 233.2
[M-H]- 525.33342 236.5
[M+NH4]+ 544.37452 234.4
[M+K]+ 565.30386 232.7
[M+H-H2O]+ 509.33796 221.0
[M+HCOO]- 571.33890 243.7
[M+CH3COO]- 585.35455 244.3
[M+Na-2H]- 547.31537 226.9
[M]+ 526.34015 233.7
[M]- 526.34125 233.7
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.