CID 44145708

85391-99-7

Structural Information

Molecular Formula
C21H20N2O6
SMILES
CC(=O)NC(CC1=CNC2=C1C=C(C=C2)OCC3=CC=CC=C3)(C(=O)O)C(=O)O
InChI
InChI=1S/C21H20N2O6/c1-13(24)23-21(19(25)26,20(27)28)10-15-11-22-18-8-7-16(9-17(15)18)29-12-14-5-3-2-4-6-14/h2-9,11,22H,10,12H2,1H3,(H,23,24)(H,25,26)(H,27,28)
InChIKey
NVXJPXIZOAASQU-UHFFFAOYSA-N
Compound name
2-acetamido-2-[(5-phenylmethoxy-1H-indol-3-yl)methyl]propanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

396.13214 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.139416 190.2
[M+Na]+ 419.121358 194.5
[M-H]- 395.124864 192.8
[M+NH4]+ 414.165963 199.5
[M+K]+ 435.095298 190.8
[M+H-H2O]+ 379.129400 182.4
[M+HCOO]- 441.130341 206.3
[M+CH3COO]- 455.145991 216.2
[M+Na-2H]- 417.106806 192.4
[M]+ 396.13159142 191.7
[M]- 396.13268858 191.7
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.