CID 475490

1-benzyl-1-[3-[benzyl-[methyl(phenyl)carbamoyl]amino]-2-hydroxy-1-phenylsulfanyl-propyl]-3-methyl-3-phenyl-urea

Structural Information

Molecular Formula
C39H40N4O3S
SMILES
CN(C1=CC=CC=C1)C(=O)N(CC2=CC=CC=C2)CC(C(N(CC3=CC=CC=C3)C(=O)N(C)C4=CC=CC=C4)SC5=CC=CC=C5)O
InChI
InChI=1S/C39H40N4O3S/c1-40(33-22-12-5-13-23-33)38(45)42(28-31-18-8-3-9-19-31)30-36(44)37(47-35-26-16-7-17-27-35)43(29-32-20-10-4-11-21-32)39(46)41(2)34-24-14-6-15-25-34/h3-27,36-37,44H,28-30H2,1-2H3
InChIKey
YRRUUHZGXQWOCT-UHFFFAOYSA-N
Compound name
1-benzyl-1-[3-[benzyl-[methyl(phenyl)carbamoyl]amino]-2-hydroxy-1-phenylsulfanylpropyl]-3-methyl-3-phenylurea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

644.2821 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 645.28938 253.0
[M+Na]+ 667.27132 247.2
[M-H]- 643.27482 267.4
[M+NH4]+ 662.31592 251.2
[M+K]+ 683.24526 245.4
[M+H-H2O]+ 627.27936 238.5
[M+HCOO]- 689.28030 267.9
[M+CH3COO]- 703.29595 279.5
[M+Na-2H]- 665.25677 251.2
[M]+ 644.28155 254.3
[M]- 644.28265 254.3
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.