CID 3084665

Phenol, 2-[[2-[[4,12-bis(1,1-dimethylethyl)-2,14-dimethyl-10,6-nitrilo-6h-dibenzo[h,k][1,7,10,3,5]dioxathiadiazacyclododecin-8-yl]oxy]-3-(1,1-dimethylethyl)-5-methylphenyl]thio]-6-(1,1-dimethylethyl)-4-methyl-

Structural Information

Molecular Formula
C47H57N3O4S2
SMILES
CC1=CC(=C2C(=C1)SC3=CC(=CC(=C3OC4=NC(=NC(=N4)O2)OC5=C(C=C(C=C5SC6=CC(=CC(=C6O)C(C)(C)C)C)C)C(C)(C)C)C(C)(C)C)C)C(C)(C)C
InChI
InChI=1S/C47H57N3O4S2/c1-25-17-29(44(5,6)7)37(51)33(21-25)55-34-22-26(2)18-30(45(8,9)10)38(34)52-41-48-42-50-43(49-41)54-40-32(47(14,15)16)20-28(4)24-36(40)56-35-23-27(3)19-31(39(35)53-42)46(11,12)13/h17-24,51H,1-16H3
InChIKey
ZMPFKUCKCYBRBK-UHFFFAOYSA-N
Compound name
2-tert-butyl-6-[3-tert-butyl-2-[(4,14-ditert-butyl-6,12-dimethyl-2,16-dioxa-9-thia-18,20,21-triazatetracyclo[15.3.1.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaen-19-yl)oxy]-5-methylphenyl]sulfanyl-4-methylphenol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

791.379 Da
Monoisotopic Mass

15.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 792.38628 293.8
[M+Na]+ 814.36822 298.8
[M-H]- 790.37172 296.6
[M+NH4]+ 809.41282 284.6
[M+K]+ 830.34216 296.9
[M+H-H2O]+ 774.37626 285.5
[M+HCOO]- 836.37720 283.5
[M+CH3COO]- 850.39285 294.6
[M+Na-2H]- 812.35367 294.1
[M]+ 791.37845 303.0
[M]- 791.37955 303.0
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.