CID 57349085

1-amino-3-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-1-[(2s,3s)-2-methyl-1-phenoxypentan-3-yl]urea

Structural Information

Molecular Formula
C29H37N5O3
SMILES
CC[C@@H]([C@H](C)COC1=CC=CC=C1)N(C(=O)NC2=CC=C(C=C2)N3CCN(CC3)C4=CC=C(C=C4)O)N
InChI
InChI=1S/C29H37N5O3/c1-3-28(22(2)21-37-27-7-5-4-6-8-27)34(30)29(36)31-23-9-11-24(12-10-23)32-17-19-33(20-18-32)25-13-15-26(35)16-14-25/h4-16,22,28,35H,3,17-21,30H2,1-2H3,(H,31,36)/t22-,28+/m1/s1
InChIKey
NHGGGQXZNVGCBP-DFHRPNOPSA-N
Compound name
1-amino-3-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-1-[(2S,3S)-2-methyl-1-phenoxypentan-3-yl]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

503.28964 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 504.29692 224.8
[M+Na]+ 526.27886 234.3
[M+NH4]+ 521.32346 229.1
[M+K]+ 542.25280 228.4
[M-H]- 502.28236 232.0
[M+Na-2H]- 524.26431 232.5
[M]+ 503.28909 227.8
[M]- 503.29019 227.8
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.