CID 3085469

71463-72-4

Structural Information

Molecular Formula
C42H39O7PS3
SMILES
CC1=C(C=CC(=C1)O)SC2=C(C=C(C=C2)OP(=O)(OC3=CC(=C(C=C3)SC4=C(C=C(C=C4)O)C)C)OC5=CC(=C(C=C5)SC6=C(C=C(C=C6)O)C)C)C
InChI
InChI=1S/C42H39O7PS3/c1-25-19-31(43)7-13-37(25)51-40-16-10-34(22-28(40)4)47-50(46,48-35-11-17-41(29(5)23-35)52-38-14-8-32(44)20-26(38)2)49-36-12-18-42(30(6)24-36)53-39-15-9-33(45)21-27(39)3/h7-24,43-45H,1-6H3
InChIKey
OSXCWOWONZUQNC-UHFFFAOYSA-N
Compound name
tris[4-(4-hydroxy-2-methylphenyl)sulfanyl-3-methylphenyl] phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

782.15955 Da
Monoisotopic Mass

12.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 783.16683 268.4
[M+Na]+ 805.14877 284.4
[M+NH4]+ 800.19337 273.2
[M+K]+ 821.12271 271.0
[M-H]- 781.15227 278.8
[M+Na-2H]- 803.13422 279.8
[M]+ 782.15900 275.4
[M]- 782.16010 275.4
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.