CID 83394

13385-20-1

Structural Information

Molecular Formula
C43H42O8P2
SMILES
CC1=CC=CC=C1OP(=O)(OC2=CC=C(C=C2)C(C)(C)C3=CC=C(C=C3)OP(=O)(OC4=CC=CC=C4C)OC5=CC=CC=C5C)OC6=CC=CC=C6C
InChI
InChI=1S/C43H42O8P2/c1-31-15-7-11-19-39(31)48-52(44,49-40-20-12-8-16-32(40)2)46-37-27-23-35(24-28-37)43(5,6)36-25-29-38(30-26-36)47-53(45,50-41-21-13-9-17-33(41)3)51-42-22-14-10-18-34(42)4/h7-30H,1-6H3
InChIKey
BXYCHPONLSDFMX-UHFFFAOYSA-N
Compound name
[4-[2-[4-bis(2-methylphenoxy)phosphoryloxyphenyl]propan-2-yl]phenyl] bis(2-methylphenyl) phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

148
Patents

748.2355 Da
Monoisotopic Mass

12.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 749.24278 280.4
[M+Na]+ 771.22472 279.2
[M-H]- 747.22822 293.6
[M+NH4]+ 766.26932 274.2
[M+K]+ 787.19866 279.2
[M+H-H2O]+ 731.23276 257.8
[M+HCOO]- 793.23370 302.2
[M+CH3COO]- 807.24935 285.2
[M+Na-2H]- 769.21017 275.9
[M]+ 748.23495 284.8
[M]- 748.23605 284.8
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