CID 3571576

Bisoctrizole

Structural Information

Molecular Formula
C41H50N6O2
SMILES
CC(C)(C)CC(C)(C)C1=CC(=C(C(=C1)N2N=C3C=CC=CC3=N2)O)CC4=C(C(=CC(=C4)C(C)(C)CC(C)(C)C)N5N=C6C=CC=CC6=N5)O
InChI
InChI=1S/C41H50N6O2/c1-38(2,3)24-40(7,8)28-20-26(36(48)34(22-28)46-42-30-15-11-12-16-31(30)43-46)19-27-21-29(41(9,10)25-39(4,5)6)23-35(37(27)49)47-44-32-17-13-14-18-33(32)45-47/h11-18,20-23,48-49H,19,24-25H2,1-10H3
InChIKey
FQUNFJULCYSSOP-UHFFFAOYSA-N
Compound name
2-(benzotriazol-2-yl)-6-[[3-(benzotriazol-2-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-4-(2,4,4-trimethylpentan-2-yl)phenol
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

19
References

46215
Patents

658.39954 Da
Monoisotopic Mass

12.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 659.40682 275.3
[M+Na]+ 681.38876 281.5
[M-H]- 657.39226 282.0
[M+NH4]+ 676.43336 272.1
[M+K]+ 697.36270 273.1
[M+H-H2O]+ 641.39680 263.4
[M+HCOO]- 703.39774 278.0
[M+CH3COO]- 717.41339 270.6
[M+Na-2H]- 679.37421 274.1
[M]+ 658.39899 281.3
[M]- 658.40009 281.3
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.