CID 470552

N-pentyl cyclic urea

Structural Information

Molecular Formula
C32H39N5O3
SMILES
CCCCCN1[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/C32H39N5O3/c1-2-3-10-17-36-27(19-22-11-6-4-7-12-22)29(38)30(39)28(20-23-13-8-5-9-14-23)37(32(36)40)21-24-15-16-26-25(18-24)31(33)35-34-26/h4-9,11-16,18,27-30,38-39H,2-3,10,17,19-21H2,1H3,(H3,33,34,35)/t27-,28-,29+,30+/m1/s1
InChIKey
MQFJCFRXCSFHSS-XAZDILKDSA-N
Compound name
(4R,5S,6S,7R)-1-[(3-amino-1H-indazol-5-yl)methyl]-4,7-dibenzyl-5,6-dihydroxy-3-pentyl-1,3-diazepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

541.3053 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 542.31258 241.6
[M+Na]+ 564.29452 245.9
[M-H]- 540.29802 247.3
[M+NH4]+ 559.33912 241.6
[M+K]+ 580.26846 241.3
[M+H-H2O]+ 524.30256 228.1
[M+HCOO]- 586.30350 250.9
[M+CH3COO]- 600.31915 244.7
[M+Na-2H]- 562.27997 235.7
[M]+ 541.30475 237.1
[M]- 541.30585 237.1
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.