CID 135429550

[3-[4-(diethylamino)-2-hydroxy-phenyl]-1h-1,2,4-triazol-5-yl]-tetramethyl-[?]ol

Structural Information

Molecular Formula
C28H37N5O2
SMILES
CCN(CC)C1=CC(=C(C=C1)C2=NC(=NN2)C3=CC4=C5C(=C3O)C(CCN5CCC4(C)C)(C)C)O
InChI
InChI=1S/C28H37N5O2/c1-7-32(8-2)17-9-10-18(21(34)15-17)25-29-26(31-30-25)19-16-20-23-22(24(19)35)28(5,6)12-14-33(23)13-11-27(20,3)4/h9-10,15-16,34-35H,7-8,11-14H2,1-6H3,(H,29,30,31)
InChIKey
HBAQUIVPVHNXGE-UHFFFAOYSA-N
Compound name
7-[5-[4-(diethylamino)-2-hydroxyphenyl]-1H-1,2,4-triazol-3-yl]-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-6-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

475.29474 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 476.30202 221.4
[M+Na]+ 498.28396 228.3
[M-H]- 474.28746 224.5
[M+NH4]+ 493.32856 230.5
[M+K]+ 514.25790 221.1
[M+H-H2O]+ 458.29200 209.6
[M+HCOO]- 520.29294 228.5
[M+CH3COO]- 534.30859 226.8
[M+Na-2H]- 496.26941 219.3
[M]+ 475.29419 221.0
[M]- 475.29529 221.0
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.