CID 3004406

Nsc650818

Structural Information

Molecular Formula
C27H27N5OS2
SMILES
CC(C)C(C(=O)NNC(=S)NC1=CC=CC=C1)SC2=NC(=C(N2)C3=CC=CC=C3)C4=CC=CC=C4
InChI
InChI=1S/C27H27N5OS2/c1-18(2)24(25(33)31-32-26(34)28-21-16-10-5-11-17-21)35-27-29-22(19-12-6-3-7-13-19)23(30-27)20-14-8-4-9-15-20/h3-18,24H,1-2H3,(H,29,30)(H,31,33)(H2,28,32,34)
InChIKey
BROKHWDLQSGCDE-UHFFFAOYSA-N
Compound name
1-[[2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]-3-methylbutanoyl]amino]-3-phenylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

501.1657 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 502.17298 212.6
[M+Na]+ 524.15492 215.2
[M-H]- 500.15842 220.3
[M+NH4]+ 519.19952 217.1
[M+K]+ 540.12886 206.3
[M+H-H2O]+ 484.16296 203.1
[M+HCOO]- 546.16390 221.7
[M+CH3COO]- 560.17955 217.9
[M+Na-2H]- 522.14037 211.5
[M]+ 501.16515 211.0
[M]- 501.16625 211.0
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.