CID 118320794

2(3h)-benzofuranone, 5,7-bis(1,1-dimethylethyl)-3-[3,5-dimethyl-4-[[2,4,8,10-tetrakis(1,1-dimethylethyl)-12-methyl-12h-dibenzo[d,g][1,3,2]dioxaphosphocin-6-yl]oxy]phenyl]-

Structural Information

Molecular Formula
C54H73O5P
SMILES
CC1C2=C(C(=CC(=C2)C(C)(C)C)C(C)(C)C)OP(OC3=C1C=C(C=C3C(C)(C)C)C(C)(C)C)OC4=C(C=C(C=C4C)C5C6=C(C(=CC(=C6)C(C)(C)C)C(C)(C)C)OC5=O)C
InChI
InChI=1S/C54H73O5P/c1-30-22-33(43-39-26-36(51(10,11)12)27-40(52(13,14)15)45(39)56-48(43)55)23-31(2)44(30)57-60-58-46-37(24-34(49(4,5)6)28-41(46)53(16,17)18)32(3)38-25-35(50(7,8)9)29-42(47(38)59-60)54(19,20)21/h22-29,32,43H,1-21H3
InChIKey
LXQBVTPPBNWKGG-UHFFFAOYSA-N
Compound name
5,7-ditert-butyl-3-[3,5-dimethyl-4-[(1,3,7,9-tetratert-butyl-5-methyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]phenyl]-3H-1-benzofuran-2-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

27
Patents

832.5196 Da
Monoisotopic Mass

17.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 833.52688 254.6
[M+Na]+ 855.50882 256.7
[M-H]- 831.51232 259.3
[M+NH4]+ 850.55342 252.7
[M+K]+ 871.48276 257.9
[M+H-H2O]+ 815.51686 247.9
[M+HCOO]- 877.51780 253.7
[M+CH3COO]- 891.53345 279.6
[M+Na-2H]- 853.49427 247.1
[M]+ 832.51905 257.8
[M]- 832.52015 257.8
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

patents stripe