CID 470549

2-naphthylmethyl cyclic urea

Structural Information

Molecular Formula
C38H37N5O3
SMILES
C1=CC=C(C=C1)C[C@@H]2[C@@H]([C@H]([C@H](N(C(=O)N2CC3=CC4=CC=CC=C4C=C3)CC5=CC6=C(C=C5)NN=C6N)CC7=CC=CC=C7)O)O
InChI
InChI=1S/C38H37N5O3/c39-37-31-20-28(16-18-32(31)40-41-37)24-43-34(22-26-11-5-2-6-12-26)36(45)35(44)33(21-25-9-3-1-4-10-25)42(38(43)46)23-27-15-17-29-13-7-8-14-30(29)19-27/h1-20,33-36,44-45H,21-24H2,(H3,39,40,41)/t33-,34-,35+,36+/m1/s1
InChIKey
FBPMBHNFBPWKAN-NWJWHWDBSA-N
Compound name
(4R,5S,6S,7R)-1-[(3-amino-1H-indazol-5-yl)methyl]-4,7-dibenzyl-5,6-dihydroxy-3-(naphthalen-2-ylmethyl)-1,3-diazepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

611.2896 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 612.29688 257.4
[M+Na]+ 634.27882 262.3
[M-H]- 610.28232 266.6
[M+NH4]+ 629.32342 254.9
[M+K]+ 650.25276 256.4
[M+H-H2O]+ 594.28686 243.1
[M+HCOO]- 656.28780 265.0
[M+CH3COO]- 670.30345 259.4
[M+Na-2H]- 632.26427 252.7
[M]+ 611.28905 251.3
[M]- 611.29015 251.3
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.