CID 5313909

Butanoyl paf

Structural Information

Molecular Formula
C28H59NO7P
SMILES
CCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCC
InChI
InChI=1S/C28H58NO7P/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-23-33-25-27(36-28(30)21-7-2)26-35-37(31,32)34-24-22-29(3,4)5/h27H,6-26H2,1-5H3/p+1/t27-/m1/s1
InChIKey
UVHUBDICYDPLIO-HHHXNRCGSA-O
Compound name
2-[[(2R)-2-butanoyloxy-3-hexadecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

56
Patents

552.4029 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 553.41018 242.5
[M+Na]+ 575.39212 245.8
[M-H]- 551.39562 237.7
[M+NH4]+ 570.43672 248.1
[M+K]+ 591.36606 243.0
[M+H-H2O]+ 535.40016 228.3
[M+HCOO]- 597.40110 254.1
[M+CH3COO]- 611.41675 250.1
[M+Na-2H]- 573.37757 225.8
[M]+ 552.40235 240.2
[M]- 552.40345 240.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe