CID 6475056

Nsc631312

Structural Information

Molecular Formula
C22H20N2O3
SMILES
CC1=C(C2=CC=CC=C2N1C)C3CC4=CC=CC=C4N3C(=O)/C=C/C(=O)O
InChI
InChI=1S/C22H20N2O3/c1-14-22(16-8-4-6-10-18(16)23(14)2)19-13-15-7-3-5-9-17(15)24(19)20(25)11-12-21(26)27/h3-12,19H,13H2,1-2H3,(H,26,27)/b12-11+
InChIKey
KORJBGWASHRBCG-VAWYXSNFSA-N
Compound name
(E)-4-[2-(1,2-dimethylindol-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

360.1474 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.15468 188.0
[M+Na]+ 383.13662 197.3
[M-H]- 359.14012 193.9
[M+NH4]+ 378.18122 203.2
[M+K]+ 399.11056 191.0
[M+H-H2O]+ 343.14466 180.4
[M+HCOO]- 405.14560 205.6
[M+CH3COO]- 419.16125 198.4
[M+Na-2H]- 381.12207 185.8
[M]+ 360.14685 190.9
[M]- 360.14795 190.9
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.