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]+ 319.16524 174.6
[M+Na]+ 341.14718 183.6
[M+NH4]+ 336.19178 179.5
[M+K]+ 357.12112 181.5
[M-H]- 317.15068 173.6
[M+Na-2H]- 339.13263 177.2
[M]+ 318.15741 175.2
[M]- 318.15851 175.2
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.