CID 47894

Butilfenin

Structural Information

Molecular Formula
C16H22N2O5
SMILES
CCCCC1=CC=C(C=C1)NC(=O)CN(CC(=O)O)CC(=O)O
InChI
InChI=1S/C16H22N2O5/c1-2-3-4-12-5-7-13(8-6-12)17-14(19)9-18(10-15(20)21)11-16(22)23/h5-8H,2-4,9-11H2,1H3,(H,17,19)(H,20,21)(H,22,23)
InChIKey
XSYSSUAGVNOMCE-UHFFFAOYSA-N
Compound name
2-[[2-(4-butylanilino)-2-oxoethyl]-(carboxymethyl)amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

340
Patents

322.15286 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.160136 176.1
[M+Na]+ 345.142078 178.5
[M-H]- 321.145584 177.3
[M+NH4]+ 340.186683 188.2
[M+K]+ 361.116018 177.4
[M+H-H2O]+ 305.150120 168.1
[M+HCOO]- 367.151061 196.4
[M+CH3COO]- 381.166711 212.0
[M+Na-2H]- 343.127526 175.2
[M]+ 322.15231142 177.8
[M]- 322.15340858 177.8
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.