CID 49767974

N-[3-[(2-benzamidothiazol-4-yl)methyl]-5-[2-[[5-[(2-benzamidothiazol-4-yl)methyl]-4-[(4-chlorobenzoyl)amino]-1,2,4-triazol-3-yl]sulfanyl]ethylsulfanyl]-1,2,4-triazol-4-yl]-4-chloro-benzamide

Structural Information

Molecular Formula
C42H32Cl2N12O4S4
SMILES
C1=CC=C(C=C1)C(=O)NC2=NC(=CS2)CC3=NN=C(N3NC(=O)C4=CC=C(C=C4)Cl)SCCSC5=NN=C(N5NC(=O)C6=CC=C(C=C6)Cl)CC7=CSC(=N7)NC(=O)C8=CC=CC=C8
InChI
InChI=1S/C42H32Cl2N12O4S4/c43-29-15-11-27(12-16-29)37(59)53-55-33(21-31-23-63-39(45-31)47-35(57)25-7-3-1-4-8-25)49-51-41(55)61-19-20-62-42-52-50-34(56(42)54-38(60)28-13-17-30(44)18-14-28)22-32-24-64-40(46-32)48-36(58)26-9-5-2-6-10-26/h1-18,23-24H,19-22H2,(H,53,59)(H,54,60)(H,45,47,57)(H,46,48,58)
InChIKey
WYXXLKWBDNXEFY-UHFFFAOYSA-N
Compound name
N-[3-[(2-benzamido-1,3-thiazol-4-yl)methyl]-5-[2-[[5-[(2-benzamido-1,3-thiazol-4-yl)methyl]-4-[(4-chlorobenzoyl)amino]-1,2,4-triazol-3-yl]sulfanyl]ethylsulfanyl]-1,2,4-triazol-4-yl]-4-chlorobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

966.09296 Da
Monoisotopic Mass

8.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 967.10024 233.7
[M+Na]+ 989.08218 252.2
[M-H]- 965.08568 235.4
[M+NH4]+ 984.12678 241.8
[M+K]+ 1005.0561 242.0
[M+H-H2O]+ 949.09022 218.3
[M+HCOO]- 1011.0912 242.8
[M+CH3COO]- 1025.1068 245.7
[M+Na-2H]- 987.06763 238.3
[M]+ 966.09241 285.6
[M]- 966.09351 285.6
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.