CID 16728203

.beta.-alanine, n-[[3-chloro-4-[[[[5-(difluoromethyl)-4-(5,6,7,8-tetrahydro-4-methyl-1-naphthalenyl)-4h-1,2,4-triazol-3-yl]thio]acetyl]amino]phenyl]sulfonyl]-

Structural Information

Molecular Formula
C25H26ClF2N5O5S2
SMILES
CC1=C2CCCCC2=C(C=C1)N3C(=NN=C3SCC(=O)NC4=C(C=C(C=C4)S(=O)(=O)NCCC(=O)O)Cl)C(F)F
InChI
InChI=1S/C25H26ClF2N5O5S2/c1-14-6-9-20(17-5-3-2-4-16(14)17)33-24(23(27)28)31-32-25(33)39-13-21(34)30-19-8-7-15(12-18(19)26)40(37,38)29-11-10-22(35)36/h6-9,12,23,29H,2-5,10-11,13H2,1H3,(H,30,34)(H,35,36)
InChIKey
CBZFQDKGPBUDNS-UHFFFAOYSA-N
Compound name
3-[[3-chloro-4-[[2-[[5-(difluoromethyl)-4-(4-methyl-5,6,7,8-tetrahydronaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]sulfonylamino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

613.1032 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 614.11048 229.1
[M+Na]+ 636.09242 233.6
[M-H]- 612.09592 231.3
[M+NH4]+ 631.13702 230.2
[M+K]+ 652.06636 226.3
[M+H-H2O]+ 596.10046 220.4
[M+HCOO]- 658.10140 226.3
[M+CH3COO]- 672.11705 257.3
[M+Na-2H]- 634.07787 227.3
[M]+ 613.10265 233.0
[M]- 613.10375 233.0
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.