CID 56605052

Nqtrp

Structural Information

Molecular Formula
C21H16N2O4
SMILES
C1=CC=C2C(=C1)C(=O)C=C(C2=O)N[C@@H](CC3=CNC4=CC=CC=C43)C(=O)O
InChI
InChI=1S/C21H16N2O4/c24-19-10-17(20(25)15-7-2-1-6-14(15)19)23-18(21(26)27)9-12-11-22-16-8-4-3-5-13(12)16/h1-8,10-11,18,22-23H,9H2,(H,26,27)/t18-/m0/s1
InChIKey
DZZUYZXINNHEGM-SFHVURJKSA-N
Compound name
(2S)-2-[(1,4-dioxonaphthalen-2-yl)amino]-3-(1H-indol-3-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

7
Patents

360.111 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.11828 183.3
[M+Na]+ 383.10022 195.9
[M+NH4]+ 378.14482 189.6
[M+K]+ 399.07416 191.4
[M-H]- 359.10372 186.2
[M+Na-2H]- 381.08567 188.4
[M]+ 360.11045 185.6
[M]- 360.11155 185.6
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

patents stripe