CID 3711

[3-(1-benzyl-3-carbamoylmethyl-2-methyl-1h-indol-5-yloxy)-propyl-]-phosphonic acid

Structural Information

Molecular Formula
C21H25N2O5P
SMILES
CC1=C(C2=C(N1CC3=CC=CC=C3)C=CC(=C2)OCCCP(=O)(O)O)CC(=O)N
InChI
InChI=1S/C21H25N2O5P/c1-15-18(13-21(22)24)19-12-17(28-10-5-11-29(25,26)27)8-9-20(19)23(15)14-16-6-3-2-4-7-16/h2-4,6-9,12H,5,10-11,13-14H2,1H3,(H2,22,24)(H2,25,26,27)
InChIKey
AQEYCNKFBRLUOT-UHFFFAOYSA-N
Compound name
3-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-5-yl]oxypropylphosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

32
Patents

416.15012 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.15740 200.6
[M+Na]+ 439.13934 206.4
[M-H]- 415.14284 203.0
[M+NH4]+ 434.18394 210.7
[M+K]+ 455.11328 202.1
[M+H-H2O]+ 399.14738 189.9
[M+HCOO]- 461.14832 223.8
[M+CH3COO]- 475.16397 224.6
[M+Na-2H]- 437.12479 198.6
[M]+ 416.14957 204.7
[M]- 416.15067 204.7
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