CID 378998

Nsc662767

Structural Information

Molecular Formula
C31H27O5P
SMILES
CCOC(=O)C(=P(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3)C(=O)C4=CC=CC=C4C(=O)OC
InChI
InChI=1S/C31H27O5P/c1-3-36-31(34)29(28(32)26-21-13-14-22-27(26)30(33)35-2)37(23-15-7-4-8-16-23,24-17-9-5-10-18-24)25-19-11-6-12-20-25/h4-22H,3H2,1-2H3
InChIKey
OARBMTDZDXDRRV-UHFFFAOYSA-N
Compound name
methyl 2-[3-ethoxy-3-oxo-2-(triphenyl-lambda5-phosphanylidene)propanoyl]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

510.1596 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 511.16688 225.1
[M+Na]+ 533.14882 225.7
[M-H]- 509.15232 234.6
[M+NH4]+ 528.19342 229.1
[M+K]+ 549.12276 221.8
[M+H-H2O]+ 493.15686 210.5
[M+HCOO]- 555.15780 246.3
[M+CH3COO]- 569.17345 241.0
[M+Na-2H]- 531.13427 220.5
[M]+ 510.15905 225.6
[M]- 510.16015 225.6
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.