CID 498175

Nsc291113

Structural Information

Molecular Formula
C27H31NO4P
SMILES
CC(C)CC(C(=O)O)NC(=O)OCC[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3
InChI
InChI=1S/C27H30NO4P/c1-21(2)20-25(26(29)30)28-27(31)32-18-19-33(22-12-6-3-7-13-22,23-14-8-4-9-15-23)24-16-10-5-11-17-24/h3-17,21,25H,18-20H2,1-2H3,(H-,28,29,30,31)/p+1
InChIKey
NSKVHFPUXUTAAG-UHFFFAOYSA-O
Compound name
2-[(1-carboxy-3-methylbutyl)carbamoyloxy]ethyl-triphenylphosphanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

464.19907 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 465.20635 219.8
[M+Na]+ 487.18829 218.4
[M-H]- 463.19179 225.1
[M+NH4]+ 482.23289 225.2
[M+K]+ 503.16223 209.3
[M+H-H2O]+ 447.19633 209.5
[M+HCOO]- 509.19727 240.2
[M+CH3COO]- 523.21292 227.4
[M+Na-2H]- 485.17374 218.3
[M]+ 464.19852 218.2
[M]- 464.19962 218.2
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

patents stripe