CID 135429841

10032-22-1

Structural Information

Molecular Formula
C33H33N3OP
SMILES
C1=CC=C(C=C1)CCCCC2=C(N=C(NC2=O)N)C[P+](C3=CC=CC=C3)(C4=CC=CC=C4)C5=CC=CC=C5
InChI
InChI=1S/C33H32N3OP/c34-33-35-31(30(32(37)36-33)24-14-13-17-26-15-5-1-6-16-26)25-38(27-18-7-2-8-19-27,28-20-9-3-10-21-28)29-22-11-4-12-23-29/h1-12,15-16,18-23H,13-14,17,24-25H2,(H2-,34,35,36,37)/p+1
InChIKey
IURHDIFCZLLMPF-UHFFFAOYSA-O
Compound name
[2-amino-6-oxo-5-(4-phenylbutyl)-1H-pyrimidin-4-yl]methyl-triphenylphosphanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

518.23615 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 519.24343 236.9
[M+Na]+ 541.22537 238.1
[M-H]- 517.22887 244.8
[M+NH4]+ 536.26997 236.6
[M+K]+ 557.19931 222.7
[M+H-H2O]+ 501.23341 221.7
[M+HCOO]- 563.23435 256.0
[M+CH3COO]- 577.25000 238.6
[M+Na-2H]- 539.21082 237.5
[M]+ 518.23560 230.9
[M]- 518.23670 230.9
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.