CID 16728164

4-[[2-[[5-(difluoromethyl)-4-(8-methyltetralin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methyl-benzoic acid

Structural Information

Molecular Formula
C24H24F2N4O3S
SMILES
CC1=C2CCCCC2=C(C=C1)N3C(=NN=C3SCC(=O)NC4=C(C=C(C=C4)C(=O)O)C)C(F)F
InChI
InChI=1S/C24H24F2N4O3S/c1-13-7-10-19(17-6-4-3-5-16(13)17)30-22(21(25)26)28-29-24(30)34-12-20(31)27-18-9-8-15(23(32)33)11-14(18)2/h7-11,21H,3-6,12H2,1-2H3,(H,27,31)(H,32,33)
InChIKey
GMBRSDNZFALJMP-UHFFFAOYSA-N
Compound name
4-[[2-[[5-(difluoromethyl)-4-(4-methyl-5,6,7,8-tetrahydronaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

486.15372 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 487.16100 212.8
[M+Na]+ 509.14294 218.9
[M-H]- 485.14644 215.7
[M+NH4]+ 504.18754 218.3
[M+K]+ 525.11688 211.9
[M+H-H2O]+ 469.15098 201.6
[M+HCOO]- 531.15192 219.3
[M+CH3COO]- 545.16757 239.2
[M+Na-2H]- 507.12839 207.0
[M]+ 486.15317 212.7
[M]- 486.15427 212.7
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.