CID 447739

(2-carbamoylmethyl-5-propyl-octahydro-indol-7-yl)acetic acid

Structural Information

Molecular Formula
C15H18N2O3
SMILES
CCCC1=CC2=C(C(=C1)CC(=O)O)NC(=C2)CC(=O)N
InChI
InChI=1S/C15H18N2O3/c1-2-3-9-4-10-6-12(8-13(16)18)17-15(10)11(5-9)7-14(19)20/h4-6,17H,2-3,7-8H2,1H3,(H2,16,18)(H,19,20)
InChIKey
OMLOGGCSARAIGZ-UHFFFAOYSA-N
Compound name
2-[2-(2-amino-2-oxoethyl)-5-propyl-1H-indol-7-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

274.13174 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.13902 163.8
[M+Na]+ 297.12096 171.6
[M-H]- 273.12446 164.4
[M+NH4]+ 292.16556 179.9
[M+K]+ 313.09490 166.8
[M+H-H2O]+ 257.12900 157.2
[M+HCOO]- 319.12994 183.4
[M+CH3COO]- 333.14559 198.4
[M+Na-2H]- 295.10641 164.5
[M]+ 274.13119 164.6
[M]- 274.13229 164.6
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

No patent data available for this compound.