CID 71755604

1-(3-{[(tert-butoxy)carbonyl]amino}propyl)-1h-indole-5-carboxylic acid

Structural Information

Molecular Formula
C17H22N2O4
SMILES
CC(C)(C)OC(=O)NCCCN1C=CC2=C1C=CC(=C2)C(=O)O
InChI
InChI=1S/C17H22N2O4/c1-17(2,3)23-16(22)18-8-4-9-19-10-7-12-11-13(15(20)21)5-6-14(12)19/h5-7,10-11H,4,8-9H2,1-3H3,(H,18,22)(H,20,21)
InChIKey
MIXZCVQQJUQKNF-UHFFFAOYSA-N
Compound name
1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]indole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

318.15796 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.165236 176.1
[M+Na]+ 341.147178 182.9
[M-H]- 317.150684 178.3
[M+NH4]+ 336.191783 191.3
[M+K]+ 357.121118 180.1
[M+H-H2O]+ 301.155220 169.3
[M+HCOO]- 363.156161 195.8
[M+CH3COO]- 377.171811 206.6
[M+Na-2H]- 339.132626 179.1
[M]+ 318.15741142 180.8
[M]- 318.15850858 180.8
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.