CID 116456

Bis(dipentylphenyl) hydrogen phosphate

Structural Information

Molecular Formula
C32H51O4P
SMILES
CCCCCC1=C(C(=CC=C1)OP(=O)(O)OC2=CC=CC(=C2CCCCC)CCCCC)CCCCC
InChI
InChI=1S/C32H51O4P/c1-5-9-13-19-27-21-17-25-31(29(27)23-15-11-7-3)35-37(33,34)36-32-26-18-22-28(20-14-10-6-2)30(32)24-16-12-8-4/h17-18,21-22,25-26H,5-16,19-20,23-24H2,1-4H3,(H,33,34)
InChIKey
AVDUUCITKNRPLE-UHFFFAOYSA-N
Compound name
bis(2,3-dipentylphenyl) hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

1
Patents

530.3525 Da
Monoisotopic Mass

12.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 531.359776 245.6
[M+Na]+ 553.341718 246.7
[M-H]- 529.345224 247.2
[M+NH4]+ 548.386323 251.3
[M+K]+ 569.315658 240.6
[M+H-H2O]+ 513.349760 232.6
[M+HCOO]- 575.350701 266.2
[M+CH3COO]- 589.366351 252.1
[M+Na-2H]- 551.327166 237.7
[M]+ 530.35195142 255.9
[M]- 530.35304858 255.9
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