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 176.1
[M+Na]+ 341.14718 182.9
[M-H]- 317.15068 178.3
[M+NH4]+ 336.19178 191.3
[M+K]+ 357.12112 180.1
[M+H-H2O]+ 301.15522 169.3
[M+HCOO]- 363.15616 195.8
[M+CH3COO]- 377.17181 206.6
[M+Na-2H]- 339.13263 179.1
[M]+ 318.15741 180.8
[M]- 318.15851 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.