CID 436848

Nsc404262

Structural Information

Molecular Formula
C21H20N2O5
SMILES
COC1=CC=CC(=C1C(=O)O)C(=NCCC2=CNC3=CC=CC=C32)CC(=O)O
InChI
InChI=1S/C21H20N2O5/c1-28-18-8-4-6-15(20(18)21(26)27)17(11-19(24)25)22-10-9-13-12-23-16-7-3-2-5-14(13)16/h2-8,12,23H,9-11H2,1H3,(H,24,25)(H,26,27)
InChIKey
WPCPIRGKWXAMTC-UHFFFAOYSA-N
Compound name
2-[C-(carboxymethyl)-N-[2-(1H-indol-3-yl)ethyl]carbonimidoyl]-6-methoxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

380.1372 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.14448 188.4
[M+Na]+ 403.12642 194.1
[M-H]- 379.12992 192.4
[M+NH4]+ 398.17102 199.4
[M+K]+ 419.10036 189.6
[M+H-H2O]+ 363.13446 179.9
[M+HCOO]- 425.13540 207.5
[M+CH3COO]- 439.15105 216.9
[M+Na-2H]- 401.11187 188.7
[M]+ 380.13665 191.2
[M]- 380.13775 191.2
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.