CID 155922

164083-84-5

Structural Information

Molecular Formula
C22H27N2O5P
SMILES
CCC1=C(C2=C(N1CC3=CC=CC=C3)C=CC(=C2)OCCCP(=O)(O)O)CC(=O)N
InChI
InChI=1S/C22H27N2O5P/c1-2-20-19(14-22(23)25)18-13-17(29-11-6-12-30(26,27)28)9-10-21(18)24(20)15-16-7-4-3-5-8-16/h3-5,7-10,13H,2,6,11-12,14-15H2,1H3,(H2,23,25)(H2,26,27,28)
InChIKey
OPWQYOUZRHDKBR-UHFFFAOYSA-N
Compound name
3-[3-(2-amino-2-oxoethyl)-1-benzyl-2-ethylindol-5-yl]oxypropylphosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

38
References

23
Patents

430.16577 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.17305 205.2
[M+Na]+ 453.15499 210.5
[M-H]- 429.15849 207.4
[M+NH4]+ 448.19959 214.7
[M+K]+ 469.12893 206.0
[M+H-H2O]+ 413.16303 194.3
[M+HCOO]- 475.16397 228.0
[M+CH3COO]- 489.17962 227.5
[M+Na-2H]- 451.14044 202.7
[M]+ 430.16522 209.6
[M]- 430.16632 209.6
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