CID 470553

N-hexyl cyclic urea

Structural Information

Molecular Formula
C33H41N5O3
SMILES
CCCCCCN1[C@@H]([C@@H]([C@H]([C@H](N(C1=O)CC2=CC3=C(C=C2)NN=C3N)CC4=CC=CC=C4)O)O)CC5=CC=CC=C5
InChI
InChI=1S/C33H41N5O3/c1-2-3-4-11-18-37-28(20-23-12-7-5-8-13-23)30(39)31(40)29(21-24-14-9-6-10-15-24)38(33(37)41)22-25-16-17-27-26(19-25)32(34)36-35-27/h5-10,12-17,19,28-31,39-40H,2-4,11,18,20-22H2,1H3,(H3,34,35,36)/t28-,29-,30+,31+/m1/s1
InChIKey
VCRAQCPKGPYEJH-VKONIRKNSA-N
Compound name
(4R,5S,6S,7R)-1-[(3-amino-1H-indazol-5-yl)methyl]-4,7-dibenzyl-3-hexyl-5,6-dihydroxy-1,3-diazepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

555.3209 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 556.32818 245.3
[M+Na]+ 578.31012 249.1
[M-H]- 554.31362 250.8
[M+NH4]+ 573.35472 244.7
[M+K]+ 594.28406 244.4
[M+H-H2O]+ 538.31816 231.6
[M+HCOO]- 600.31910 254.2
[M+CH3COO]- 614.33475 248.0
[M+Na-2H]- 576.29557 239.0
[M]+ 555.32035 241.0
[M]- 555.32145 241.0
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.