CID 3737179

539812-19-6

Structural Information

Molecular Formula
C30H32N4O4S
SMILES
CC1=CC=C(C=C1)N2C(=NN=C2SCC(=O)NC3=CC=C(C=C3)C(=O)OC)COC4=CC=C(C=C4)C(C)(C)C
InChI
InChI=1S/C30H32N4O4S/c1-20-6-14-24(15-7-20)34-26(18-38-25-16-10-22(11-17-25)30(2,3)4)32-33-29(34)39-19-27(35)31-23-12-8-21(9-13-23)28(36)37-5/h6-17H,18-19H2,1-5H3,(H,31,35)
InChIKey
LWEJYSZOLGOZDU-UHFFFAOYSA-N
Compound name
methyl 4-[[2-[[5-[(4-tert-butylphenoxy)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

544.2144 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 545.22168 234.7
[M+Na]+ 567.20362 239.8
[M-H]- 543.20712 243.9
[M+NH4]+ 562.24822 237.2
[M+K]+ 583.17756 233.8
[M+H-H2O]+ 527.21166 223.0
[M+HCOO]- 589.21260 246.6
[M+CH3COO]- 603.22825 249.8
[M+Na-2H]- 565.18907 231.4
[M]+ 544.21385 241.7
[M]- 544.21495 241.7
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.