CID 494137

(1-methoxycarbonyl-3-nitro-2-phenyl-propyl)-triphenyl-phosphonium

Structural Information

Molecular Formula
C29H27NO4P
SMILES
COC(=O)C(C(C[N+](=O)[O-])C1=CC=CC=C1)[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4
InChI
InChI=1S/C29H27NO4P/c1-34-29(31)28(27(22-30(32)33)23-14-6-2-7-15-23)35(24-16-8-3-9-17-24,25-18-10-4-11-19-25)26-20-12-5-13-21-26/h2-21,27-28H,22H2,1H3/q+1
InChIKey
ZAQWEHBQICIFCF-UHFFFAOYSA-N
Compound name
(1-methoxy-4-nitro-1-oxo-3-phenylbutan-2-yl)-triphenylphosphanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

484.16776 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 485.17504 223.5
[M+Na]+ 507.15698 221.1
[M-H]- 483.16048 232.6
[M+NH4]+ 502.20158 227.1
[M+K]+ 523.13092 207.6
[M+H-H2O]+ 467.16502 215.8
[M+HCOO]- 529.16596 245.0
[M+CH3COO]- 543.18161 225.0
[M+Na-2H]- 505.14243 225.7
[M]+ 484.16721 219.0
[M]- 484.16831 219.0
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.