CID 72122

Belfosdil

Structural Information

Molecular Formula
C27H50O7P2
SMILES
CCCCOP(=O)(CC(CCOC1=CC=CC=C1)CP(=O)(OCCCC)OCCCC)OCCCC
InChI
InChI=1S/C27H50O7P2/c1-5-9-19-31-35(28,32-20-10-6-2)24-26(18-23-30-27-16-14-13-15-17-27)25-36(29,33-21-11-7-3)34-22-12-8-4/h13-17,26H,5-12,18-25H2,1-4H3
InChIKey
QTBMDDQRDDABNC-UHFFFAOYSA-N
Compound name
[4-dibutoxyphosphoryl-3-(dibutoxyphosphorylmethyl)butoxy]benzene
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

6
References

1099
Patents

548.30316 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 549.310436 219.5
[M+Na]+ 571.292378 224.5
[M-H]- 547.295884 211.5
[M+NH4]+ 566.336983 226.2
[M+K]+ 587.266318 218.7
[M+H-H2O]+ 531.300420 205.8
[M+HCOO]- 593.301361 239.0
[M+CH3COO]- 607.317011 252.5
[M+Na-2H]- 569.277826 203.7
[M]+ 548.30261142 219.6
[M]- 548.30370858 219.6
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