CID 53482

76410-18-9

Structural Information

Molecular Formula
C21H21NO4
SMILES
CCOC(=O)C1=C(N(C2=C1C=C(C=C2)OCC3CO3)C4=CC=CC=C4)C
InChI
InChI=1S/C21H21NO4/c1-3-24-21(23)20-14(2)22(15-7-5-4-6-8-15)19-10-9-16(11-18(19)20)25-12-17-13-26-17/h4-11,17H,3,12-13H2,1-2H3
InChIKey
BHHSMTHNBZAXQA-UHFFFAOYSA-N
Compound name
ethyl 2-methyl-5-(oxiran-2-ylmethoxy)-1-phenylindole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

351.14706 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.15434 182.6
[M+Na]+ 374.13628 193.5
[M-H]- 350.13978 193.7
[M+NH4]+ 369.18088 191.4
[M+K]+ 390.11022 189.4
[M+H-H2O]+ 334.14432 174.2
[M+HCOO]- 396.14526 204.3
[M+CH3COO]- 410.16091 215.5
[M+Na-2H]- 372.12173 185.0
[M]+ 351.14651 192.6
[M]- 351.14761 192.6
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.