CID 18400337

Schembl6470163

Structural Information

Molecular Formula
C28H39O3P
SMILES
CCCCCCCCP(=O)(C(=O)C1=C(C=C(C=C1C)C)C)C(=O)C2=C(C=C(C=C2C)C)C
InChI
InChI=1S/C28H39O3P/c1-8-9-10-11-12-13-14-32(31,27(29)25-21(4)15-19(2)16-22(25)5)28(30)26-23(6)17-20(3)18-24(26)7/h15-18H,8-14H2,1-7H3
InChIKey
HYARAEIBLPNWEM-UHFFFAOYSA-N
Compound name
[octyl-(2,4,6-trimethylbenzoyl)phosphoryl]-(2,4,6-trimethylphenyl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

41
Patents

454.26367 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.27095 216.2
[M+Na]+ 477.25289 221.8
[M-H]- 453.25639 221.3
[M+NH4]+ 472.29749 226.4
[M+K]+ 493.22683 216.9
[M+H-H2O]+ 437.26093 205.4
[M+HCOO]- 499.26187 238.2
[M+CH3COO]- 513.27752 243.5
[M+Na-2H]- 475.23834 207.7
[M]+ 454.26312 224.2
[M]- 454.26422 224.2
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.