CID 111866

1,6-bis(4,8-bis(1,1-dimethylethyl)-2,10-dimethyl-12h-dibenzo(d,g)(1,3,2)dioxaphosphocin-6-yloxy)hexane

Structural Information

Molecular Formula
C52H72O6P2
SMILES
CC1=CC2=C(C(=C1)C(C)(C)C)OP(OC3=C(C2)C=C(C=C3C(C)(C)C)C)OCCCCCCOP4OC5=C(CC6=C(O4)C(=CC(=C6)C)C(C)(C)C)C=C(C=C5C(C)(C)C)C
InChI
InChI=1S/C52H72O6P2/c1-33-23-37-31-38-24-34(2)28-42(50(8,9)10)46(38)56-59(55-45(37)41(27-33)49(5,6)7)53-21-19-17-18-20-22-54-60-57-47-39(25-35(3)29-43(47)51(11,12)13)32-40-26-36(4)30-44(48(40)58-60)52(14,15)16/h23-30H,17-22,31-32H2,1-16H3
InChIKey
QRPDXMITMRPZTK-UHFFFAOYSA-N
Compound name
1,9-ditert-butyl-11-[6-[(1,9-ditert-butyl-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]hexoxy]-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

854.4804 Da
Monoisotopic Mass

16.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 855.48768 146.3
[M+Na]+ 877.46962 146.8
[M-H]- 853.47312 146.5
[M+NH4]+ 872.51422 146.0
[M+K]+ 893.44356 146.9
[M+H-H2O]+ 837.47766 144.5
[M+HCOO]- 899.47860 145.9
[M+CH3COO]- 913.49425 256.3
[M+Na-2H]- 875.45507 143.5
[M]+ 854.47985 146.2
[M]- 854.48095 146.2
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.