CID 16078176

4-[4-[[2-[1-(4-tert-butyl-2-chloro-phenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-chloro-anilino]-4-oxo-butanoic acid

Structural Information

Molecular Formula
C23H24Cl2N6O4S
SMILES
CC(C)(C)C1=CC(=C(C=C1)N2C(=NN=N2)SCC(=O)NC3=C(C=C(C=C3)NC(=O)CCC(=O)O)Cl)Cl
InChI
InChI=1S/C23H24Cl2N6O4S/c1-23(2,3)13-4-7-18(16(25)10-13)31-22(28-29-30-31)36-12-20(33)27-17-6-5-14(11-15(17)24)26-19(32)8-9-21(34)35/h4-7,10-11H,8-9,12H2,1-3H3,(H,26,32)(H,27,33)(H,34,35)
InChIKey
WECVVXDUGPZNPZ-UHFFFAOYSA-N
Compound name
4-[4-[[2-[1-(4-tert-butyl-2-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-chloroanilino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

550.0957 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 551.10298 222.9
[M+Na]+ 573.08492 229.0
[M-H]- 549.08842 227.1
[M+NH4]+ 568.12952 225.1
[M+K]+ 589.05886 222.4
[M+H-H2O]+ 533.09296 214.0
[M+HCOO]- 595.09390 224.2
[M+CH3COO]- 609.10955 246.4
[M+Na-2H]- 571.07037 220.0
[M]+ 550.09515 230.6
[M]- 550.09625 230.6
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.