CID 372844

Nsc648536

Structural Information

Molecular Formula
C36H29O5P
SMILES
CCOC(=O)C(=P(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3)C(=O)C4=CC=CC=C4C5=CC=CC=C5C(=O)O
InChI
InChI=1S/C36H29O5P/c1-2-41-36(40)34(33(37)31-24-14-12-22-29(31)30-23-13-15-25-32(30)35(38)39)42(26-16-6-3-7-17-26,27-18-8-4-9-19-27)28-20-10-5-11-21-28/h3-25H,2H2,1H3,(H,38,39)
InChIKey
RSUCNDUUSGWZNV-UHFFFAOYSA-N
Compound name
2-[2-[3-ethoxy-3-oxo-2-(triphenyl-lambda5-phosphanylidene)propanoyl]phenyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

572.17523 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 573.18251 239.3
[M+Na]+ 595.16445 238.6
[M-H]- 571.16795 249.9
[M+NH4]+ 590.20905 239.3
[M+K]+ 611.13839 233.6
[M+H-H2O]+ 555.17249 223.4
[M+HCOO]- 617.17343 257.7
[M+CH3COO]- 631.18908 251.2
[M+Na-2H]- 593.14990 233.4
[M]+ 572.17468 236.7
[M]- 572.17578 236.7
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.