CID 16077716

3-butynoic acid, 4-[3-chloro-4-[[[[4-(2-chloro-4-cyclopropylphenyl)-5-cyclopropyl-4h-1,2,4-triazol-3-yl]thio]acetyl]amino]phenyl]-2,2-dimethyl-

Structural Information

Molecular Formula
C28H26Cl2N4O3S
SMILES
CC(C)(C#CC1=CC(=C(C=C1)NC(=O)CSC2=NN=C(N2C3=C(C=C(C=C3)C4CC4)Cl)C5CC5)Cl)C(=O)O
InChI
InChI=1S/C28H26Cl2N4O3S/c1-28(2,26(36)37)12-11-16-3-9-22(20(29)13-16)31-24(35)15-38-27-33-32-25(18-6-7-18)34(27)23-10-8-19(14-21(23)30)17-4-5-17/h3,8-10,13-14,17-18H,4-7,15H2,1-2H3,(H,31,35)(H,36,37)
InChIKey
DUNVOCDDUMROFL-UHFFFAOYSA-N
Compound name
4-[3-chloro-4-[[2-[[4-(2-chloro-4-cyclopropylphenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]-2,2-dimethylbut-3-ynoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

568.1103 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 569.11758 208.4
[M+Na]+ 591.09952 223.0
[M-H]- 567.10302 216.2
[M+NH4]+ 586.14412 205.8
[M+K]+ 607.07346 209.6
[M+H-H2O]+ 551.10756 201.5
[M+HCOO]- 613.10850 209.9
[M+CH3COO]- 627.12415 213.6
[M+Na-2H]- 589.08497 204.8
[M]+ 568.10975 214.1
[M]- 568.11085 214.1
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.