CID 462241

Chembl431831

Structural Information

Molecular Formula
C39H46N2O5
SMILES
CC(C)(C1=CC=CC(=C1)CN2[C@@H]([C@@H]([C@H]([C@H](N(C2=O)CC3=CC(=CC=C3)C(C)(C)O)CC4=CC=CC=C4)O)O)CC5=CC=CC=C5)O
InChI
InChI=1S/C39H46N2O5/c1-38(2,45)31-19-11-17-29(21-31)25-40-33(23-27-13-7-5-8-14-27)35(42)36(43)34(24-28-15-9-6-10-16-28)41(37(40)44)26-30-18-12-20-32(22-30)39(3,4)46/h5-22,33-36,42-43,45-46H,23-26H2,1-4H3/t33-,34-,35+,36+/m1/s1
InChIKey
ZCKKCLQSZRCWAP-NWJWHWDBSA-N
Compound name
(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis[[3-(2-hydroxypropan-2-yl)phenyl]methyl]-1,3-diazepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

622.3407 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 623.34798 260.1
[M+Na]+ 645.32992 260.2
[M-H]- 621.33342 267.6
[M+NH4]+ 640.37452 255.7
[M+K]+ 661.30386 259.7
[M+H-H2O]+ 605.33796 247.7
[M+HCOO]- 667.33890 263.9
[M+CH3COO]- 681.35455 258.6
[M+Na-2H]- 643.31537 254.8
[M]+ 622.34015 254.3
[M]- 622.34125 254.3
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.