CID 135449333

425671-29-0

Structural Information

Molecular Formula
C23H27N3O4
SMILES
CC1=CC=C(C=C1)CN2C(=O)NC(=N2)CCCC3=CC=C(C=C3)OC(C)(C)C(=O)O
InChI
InChI=1S/C23H27N3O4/c1-16-7-9-18(10-8-16)15-26-22(29)24-20(25-26)6-4-5-17-11-13-19(14-12-17)30-23(2,3)21(27)28/h7-14H,4-6,15H2,1-3H3,(H,27,28)(H,24,25,29)
InChIKey
PNHFDVSKDSLUFH-UHFFFAOYSA-N
Compound name
2-methyl-2-[4-[3-[1-[(4-methylphenyl)methyl]-5-oxo-4H-1,2,4-triazol-3-yl]propyl]phenoxy]propanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

12
References

339
Patents

409.20016 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.20744 200.3
[M+Na]+ 432.18938 206.6
[M-H]- 408.19288 204.0
[M+NH4]+ 427.23398 206.9
[M+K]+ 448.16332 200.6
[M+H-H2O]+ 392.19742 190.1
[M+HCOO]- 454.19836 215.0
[M+CH3COO]- 468.21401 220.6
[M+Na-2H]- 430.17483 199.7
[M]+ 409.19961 203.0
[M]- 409.20071 203.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe