CID 3041704

Propanedioic acid, (acetylamino)((5-methoxy-1h-indol-3-yl)methyl)-

Structural Information

Molecular Formula
C15H16N2O6
SMILES
CC(=O)NC(CC1=CNC2=C1C=C(C=C2)OC)(C(=O)O)C(=O)O
InChI
InChI=1S/C15H16N2O6/c1-8(18)17-15(13(19)20,14(21)22)6-9-7-16-12-4-3-10(23-2)5-11(9)12/h3-5,7,16H,6H2,1-2H3,(H,17,18)(H,19,20)(H,21,22)
InChIKey
LFAGYUMIXBGLKO-UHFFFAOYSA-N
Compound name
2-acetamido-2-[(5-methoxy-1H-indol-3-yl)methyl]propanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

320.10083 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.10811 170.1
[M+Na]+ 343.09005 176.1
[M-H]- 319.09355 169.8
[M+NH4]+ 338.13465 183.1
[M+K]+ 359.06399 173.7
[M+H-H2O]+ 303.09809 164.0
[M+HCOO]- 365.09903 186.9
[M+CH3COO]- 379.11468 202.1
[M+Na-2H]- 341.07550 172.7
[M]+ 320.10028 172.0
[M]- 320.10138 172.0
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.