CID 475493

[(2-hydroxy-3-{[(4-methoxyphenyl)methyl](n-methyl-n-phenylcarbamoyl)amino}-3-phenylthiopropyl)[(4-methoxyphenyl)methyl]amino]-n-methyl-n-benzamide

Structural Information

Molecular Formula
C41H44N4O5S
SMILES
CN(C1=CC=CC=C1)C(=O)N(CC2=CC=C(C=C2)OC)CC(C(N(CC3=CC=C(C=C3)OC)C(=O)N(C)C4=CC=CC=C4)SC5=CC=CC=C5)O
InChI
InChI=1S/C41H44N4O5S/c1-42(33-14-8-5-9-15-33)40(47)44(28-31-20-24-35(49-3)25-21-31)30-38(46)39(51-37-18-12-7-13-19-37)45(29-32-22-26-36(50-4)27-23-32)41(48)43(2)34-16-10-6-11-17-34/h5-27,38-39,46H,28-30H2,1-4H3
InChIKey
ONQIYBXIZXHJBM-UHFFFAOYSA-N
Compound name
1-[2-hydroxy-3-[(4-methoxyphenyl)methyl-[methyl(phenyl)carbamoyl]amino]-1-phenylsulfanylpropyl]-1-[(4-methoxyphenyl)methyl]-3-methyl-3-phenylurea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

704.3032 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 705.31048 267.2
[M+Na]+ 727.29242 261.2
[M-H]- 703.29592 281.9
[M+NH4]+ 722.33702 263.2
[M+K]+ 743.26636 261.5
[M+H-H2O]+ 687.30046 252.1
[M+HCOO]- 749.30140 281.7
[M+CH3COO]- 763.31705 291.2
[M+Na-2H]- 725.27787 263.9
[M]+ 704.30265 272.4
[M]- 704.30375 272.4
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.