CID 49767975

3-[[4-[[5-[2-[[5-[[2-(2-carboxyethylamino)thiazol-4-yl]methyl]-4-[(4-chlorobenzoyl)amino]-1,2,4-triazol-3-yl]sulfanyl]ethylsulfanyl]-4-[(4-chlorobenzoyl)amino]-1,2,4-triazol-3-yl]methyl]thiazol-2-yl]amino]propanoic acid

Structural Information

Molecular Formula
C34H32Cl2N12O6S4
SMILES
C1=CC(=CC=C1C(=O)NN2C(=NN=C2SCCSC3=NN=C(N3NC(=O)C4=CC=C(C=C4)Cl)CC5=CSC(=N5)NCCC(=O)O)CC6=CSC(=N6)NCCC(=O)O)Cl
InChI
InChI=1S/C34H32Cl2N12O6S4/c35-21-5-1-19(2-6-21)29(53)45-47-25(15-23-17-57-31(39-23)37-11-9-27(49)50)41-43-33(47)55-13-14-56-34-44-42-26(16-24-18-58-32(40-24)38-12-10-28(51)52)48(34)46-30(54)20-3-7-22(36)8-4-20/h1-8,17-18H,9-16H2,(H,37,39)(H,38,40)(H,45,53)(H,46,54)(H,49,50)(H,51,52)
InChIKey
OUYGAFBMOYXSON-UHFFFAOYSA-N
Compound name
3-[[4-[[5-[2-[[5-[[2-(2-carboxyethylamino)-1,3-thiazol-4-yl]methyl]-4-[(4-chlorobenzoyl)amino]-1,2,4-triazol-3-yl]sulfanyl]ethylsulfanyl]-4-[(4-chlorobenzoyl)amino]-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

902.08276 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 903.09004 238.7
[M+Na]+ 925.07198 254.4
[M-H]- 901.07548 237.5
[M+NH4]+ 920.11658 245.0
[M+K]+ 941.04592 246.1
[M+H-H2O]+ 885.08002 223.9
[M+HCOO]- 947.08096 245.9
[M+CH3COO]- 961.09661 248.8
[M+Na-2H]- 923.05743 240.1
[M]+ 902.08221 282.6
[M]- 902.08331 282.6
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.