CID 462333

Substituted cyclic urea 41

Structural Information

Molecular Formula
C37H44N4O3
SMILES
CN(C)C1=CC=CC(=C1)C[C@@H]2[C@@H]([C@H]([C@H](N(C(=O)N2CC3=CC=CC=C3)CC4=CC=CC=C4)CC5=CC(=CC=C5)N(C)C)O)O
InChI
InChI=1S/C37H44N4O3/c1-38(2)31-19-11-17-29(21-31)23-33-35(42)36(43)34(24-30-18-12-20-32(22-30)39(3)4)41(26-28-15-9-6-10-16-28)37(44)40(33)25-27-13-7-5-8-14-27/h5-22,33-36,42-43H,23-26H2,1-4H3/t33-,34-,35+,36+/m1/s1
InChIKey
SRNDLXYVYKGRFI-NWJWHWDBSA-N
Compound name
(4R,5S,6S,7R)-1,3-dibenzyl-4,7-bis[[3-(dimethylamino)phenyl]methyl]-5,6-dihydroxy-1,3-diazepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

592.3414 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 593.34868 254.8
[M+Na]+ 615.33062 255.6
[M-H]- 591.33412 267.0
[M+NH4]+ 610.37522 253.4
[M+K]+ 631.30456 255.7
[M+H-H2O]+ 575.33866 240.4
[M+HCOO]- 637.33960 267.8
[M+CH3COO]- 651.35525 257.9
[M+Na-2H]- 613.31607 248.4
[M]+ 592.34085 251.2
[M]- 592.34195 251.2
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.