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]+ 347.13902 183.3
[M+Na]+ 369.12096 191.8
[M-H]- 345.12446 187.7
[M+NH4]+ 364.16556 198.1
[M+K]+ 385.09490 184.9
[M+H-H2O]+ 329.12900 175.9
[M+HCOO]- 391.12994 199.8
[M+CH3COO]- 405.14559 193.2
[M+Na-2H]- 367.10641 181.9
[M]+ 346.13119 183.8
[M]- 346.13229 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.