CID 5388053

Nsc631310

Structural Information

Molecular Formula
C21H18N2O3
SMILES
CC1=C(C2=CC=CC=C2N1)C3CC4=CC=CC=C4N3C(=O)/C=C/C(=O)O
InChI
InChI=1S/C21H18N2O3/c1-13-21(15-7-3-4-8-16(15)22-13)18-12-14-6-2-5-9-17(14)23(18)19(24)10-11-20(25)26/h2-11,18,22H,12H2,1H3,(H,25,26)/b11-10+
InChIKey
BLCOALNKHFNYCK-ZHACJKMWSA-N
Compound name
(E)-4-[2-(2-methyl-1H-indol-3-yl)-2,3-dihydroindol-1-yl]-4-oxobut-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

346.13174 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.139016 183.3
[M+Na]+ 369.120958 191.8
[M-H]- 345.124464 187.7
[M+NH4]+ 364.165563 198.1
[M+K]+ 385.094898 184.9
[M+H-H2O]+ 329.129000 175.9
[M+HCOO]- 391.129941 199.8
[M+CH3COO]- 405.145591 193.2
[M+Na-2H]- 367.106406 181.9
[M]+ 346.13119142 183.8
[M]- 346.13228858 183.8
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.