CID 505114

3-(5-methyl-1h-[1,2,4]triazol-3-yl)-n-naphthalen-2-ylmethyl-3-oxo-n-[4-(propane-2-sulfonyl)-phenyl]-propionamide

Structural Information

Molecular Formula
C26H26N4O4S
SMILES
CC1=NC(=NN1)C(=O)CC(=O)N(CC2=CC3=CC=CC=C3C=C2)C4=CC=C(C=C4)S(=O)(=O)C(C)C
InChI
InChI=1S/C26H26N4O4S/c1-17(2)35(33,34)23-12-10-22(11-13-23)30(25(32)15-24(31)26-27-18(3)28-29-26)16-19-8-9-20-6-4-5-7-21(20)14-19/h4-14,17H,15-16H2,1-3H3,(H,27,28,29)
InChIKey
YWHDVBKWYGQMRZ-UHFFFAOYSA-N
Compound name
3-(5-methyl-1H-1,2,4-triazol-3-yl)-N-(naphthalen-2-ylmethyl)-3-oxo-N-(4-propan-2-ylsulfonylphenyl)propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

490.16748 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 491.17476 216.8
[M+Na]+ 513.15670 222.6
[M-H]- 489.16020 224.0
[M+NH4]+ 508.20130 222.0
[M+K]+ 529.13064 217.3
[M+H-H2O]+ 473.16474 206.8
[M+HCOO]- 535.16568 228.2
[M+CH3COO]- 549.18133 239.2
[M+Na-2H]- 511.14215 216.7
[M]+ 490.16693 222.4
[M]- 490.16803 222.4
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.