CID 1297521

477313-51-2

Structural Information

Molecular Formula
C30H33N5O4S
SMILES
CC(=O)NC1=CC(=C(C=C1)OC)NC(=O)CSC2=NN=C(N2C3=CC=C(C=C3)OC)C4=CC=C(C=C4)C(C)(C)C
InChI
InChI=1S/C30H33N5O4S/c1-19(36)31-22-11-16-26(39-6)25(17-22)32-27(37)18-40-29-34-33-28(20-7-9-21(10-8-20)30(2,3)4)35(29)23-12-14-24(38-5)15-13-23/h7-17H,18H2,1-6H3,(H,31,36)(H,32,37)
InChIKey
RLBDWVQRZMBIFF-UHFFFAOYSA-N
Compound name
N-(5-acetamido-2-methoxyphenyl)-2-[[5-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

559.22534 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 560.23262 237.7
[M+Na]+ 582.21456 242.5
[M-H]- 558.21806 247.2
[M+NH4]+ 577.25916 239.4
[M+K]+ 598.18850 236.7
[M+H-H2O]+ 542.22260 226.0
[M+HCOO]- 604.22354 250.5
[M+CH3COO]- 618.23919 256.3
[M+Na-2H]- 580.20001 235.0
[M]+ 559.22479 244.5
[M]- 559.22589 244.5
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.