CID 5789998

Nsc631308

Structural Information

Molecular Formula
C31H29N3O3
SMILES
CC1=C(C2=CC=CC=C2N1C)C(CC3=CC=CC=C3N(C)C(=O)/C=C/C(=O)O)C4=CNC5=CC=CC=C54
InChI
InChI=1S/C31H29N3O3/c1-20-31(23-12-6-9-15-28(23)33(20)2)24(25-19-32-26-13-7-5-11-22(25)26)18-21-10-4-8-14-27(21)34(3)29(35)16-17-30(36)37/h4-17,19,24,32H,18H2,1-3H3,(H,36,37)/b17-16+
InChIKey
SFGICHGJLNBELA-WUKNDPDISA-N
Compound name
(E)-4-[2-[2-(1,2-dimethylindol-3-yl)-2-(1H-indol-3-yl)ethyl]-N-methylanilino]-4-oxobut-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

491.2209 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 492.22818 222.7
[M+Na]+ 514.21012 228.7
[M-H]- 490.21362 231.6
[M+NH4]+ 509.25472 231.1
[M+K]+ 530.18406 221.8
[M+H-H2O]+ 474.21816 212.9
[M+HCOO]- 536.21910 239.9
[M+CH3COO]- 550.23475 230.0
[M+Na-2H]- 512.19557 218.7
[M]+ 491.22035 226.8
[M]- 491.22145 226.8
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.