CID 16078140

3-[4-[[4-[[2-[1-(4-tert-butyl-2-chloro-phenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-chloro-benzoyl]amino]phenyl]propanoic acid

Structural Information

Molecular Formula
C29H28Cl2N6O4S
SMILES
CC(C)(C)C1=CC(=C(C=C1)N2C(=NN=N2)SCC(=O)NC3=C(C=C(C=C3)C(=O)NC4=CC=C(C=C4)CCC(=O)O)Cl)Cl
InChI
InChI=1S/C29H28Cl2N6O4S/c1-29(2,3)19-8-12-24(22(31)15-19)37-28(34-35-36-37)42-16-25(38)33-23-11-7-18(14-21(23)30)27(41)32-20-9-4-17(5-10-20)6-13-26(39)40/h4-5,7-12,14-15H,6,13,16H2,1-3H3,(H,32,41)(H,33,38)(H,39,40)
InChIKey
VPIIZIDAVMHYHL-UHFFFAOYSA-N
Compound name
3-[4-[[4-[[2-[1-(4-tert-butyl-2-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-chlorobenzoyl]amino]phenyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

626.12695 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 627.13423 240.7
[M+Na]+ 649.11617 246.0
[M-H]- 625.11967 247.7
[M+NH4]+ 644.16077 239.5
[M+K]+ 665.09011 238.6
[M+H-H2O]+ 609.12421 230.4
[M+HCOO]- 671.12515 241.3
[M+CH3COO]- 685.14080 260.4
[M+Na-2H]- 647.10162 237.4
[M]+ 626.12640 248.6
[M]- 626.12750 248.6
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.