CID 16729265

Chembl395554

Structural Information

Molecular Formula
C33H32N12O6S4
SMILES
C1=CC=C(C=C1)C(=O)NN2C(=NN=C2SCSC3=NN=C(N3NC(=O)C4=CC=CC=C4)CC5=CSC(=N5)NCCC(=O)O)CC6=CSC(=N6)NCCC(=O)O
InChI
InChI=1S/C33H32N12O6S4/c46-26(47)11-13-34-30-36-22(17-52-30)15-24-38-40-32(44(24)42-28(50)20-7-3-1-4-8-20)54-19-55-33-41-39-25(45(33)43-29(51)21-9-5-2-6-10-21)16-23-18-53-31(37-23)35-14-12-27(48)49/h1-10,17-18H,11-16,19H2,(H,34,36)(H,35,37)(H,42,50)(H,43,51)(H,46,47)(H,48,49)
InChIKey
WXCWFXZRNNEICZ-UHFFFAOYSA-N
Compound name
3-[[4-[[4-benzamido-5-[[4-benzamido-5-[[2-(2-carboxyethylamino)-1,3-thiazol-4-yl]methyl]-1,2,4-triazol-3-yl]sulfanylmethylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1,3-thiazol-2-yl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

820.1451 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 821.15238 253.8
[M+Na]+ 843.13432 268.8
[M-H]- 819.13782 251.8
[M+NH4]+ 838.17892 259.5
[M+K]+ 859.10826 261.1
[M+H-H2O]+ 803.14236 237.4
[M+HCOO]- 865.14330 260.1
[M+CH3COO]- 879.15895 262.7
[M+Na-2H]- 841.11977 251.3
[M]+ 820.14455 297.9
[M]- 820.14565 297.9
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.