CID 16078051

3-[[3-[3-chloro-4-[[2-[1-(2-chloro-4-cyclopropyl-phenyl)tetrazol-5-yl]sulfanylacetyl]amino]phenyl]-1,1-dimethyl-prop-2-ynyl]amino]-3-oxo-propanoic acid

Structural Information

Molecular Formula
C26H24Cl2N6O4S
SMILES
CC(C)(C#CC1=CC(=C(C=C1)NC(=O)CSC2=NN=NN2C3=C(C=C(C=C3)C4CC4)Cl)Cl)NC(=O)CC(=O)O
InChI
InChI=1S/C26H24Cl2N6O4S/c1-26(2,30-22(35)13-24(37)38)10-9-15-3-7-20(18(27)11-15)29-23(36)14-39-25-31-32-33-34(25)21-8-6-17(12-19(21)28)16-4-5-16/h3,6-8,11-12,16H,4-5,13-14H2,1-2H3,(H,29,36)(H,30,35)(H,37,38)
InChIKey
MRYVCSSPTBNWGC-UHFFFAOYSA-N
Compound name
3-[[4-[3-chloro-4-[[2-[1-(2-chloro-4-cyclopropylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]phenyl]-2-methylbut-3-yn-2-yl]amino]-3-oxopropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

586.0957 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 587.10298 224.0
[M+Na]+ 609.08492 235.5
[M-H]- 585.08842 228.2
[M+NH4]+ 604.12952 221.5
[M+K]+ 625.05886 223.8
[M+H-H2O]+ 569.09296 212.1
[M+HCOO]- 631.09390 223.0
[M+CH3COO]- 645.10955 251.9
[M+Na-2H]- 607.07037 220.4
[M]+ 586.09515 227.2
[M]- 586.09625 227.2
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.