CID 11610573

Ethyl (z)-4-(1-benzyl-5-methoxy-indol-3-yl)-2-hydroxy-4-oxo-but-2-enoate

Structural Information

Molecular Formula
C22H21NO5
SMILES
CCOC(=O)C(=O)/C=C(/C1=CN(C2=C1C=C(C=C2)OC)CC3=CC=CC=C3)\O
InChI
InChI=1S/C22H21NO5/c1-3-28-22(26)21(25)12-20(24)18-14-23(13-15-7-5-4-6-8-15)19-10-9-16(27-2)11-17(18)19/h4-12,14,24H,3,13H2,1-2H3/b20-12-
InChIKey
YHOHWUVBNQQPKE-NDENLUEZSA-N
Compound name
ethyl (Z)-4-(1-benzyl-5-methoxyindol-3-yl)-4-hydroxy-2-oxobut-3-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

379.14197 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.14925 190.3
[M+Na]+ 402.13119 197.1
[M-H]- 378.13469 195.6
[M+NH4]+ 397.17579 202.5
[M+K]+ 418.10513 192.9
[M+H-H2O]+ 362.13923 181.7
[M+HCOO]- 424.14017 209.5
[M+CH3COO]- 438.15582 216.1
[M+Na-2H]- 400.11664 189.6
[M]+ 379.14142 195.8
[M]- 379.14252 195.8
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

No patent data available for this compound.