CID 55815

88461-81-8

Structural Information

Molecular Formula
C27H28N2O5S
SMILES
CCOC(=O)C1=C(N(C2=C1C=C(C=C2)OS(=O)(=O)C3=CC=C(C=C3)C)C)CNCC4=CC=CC=C4
InChI
InChI=1S/C27H28N2O5S/c1-4-33-27(30)26-23-16-21(34-35(31,32)22-13-10-19(2)11-14-22)12-15-24(23)29(3)25(26)18-28-17-20-8-6-5-7-9-20/h5-16,28H,4,17-18H2,1-3H3
InChIKey
BXVQTRCDGPHXKV-UHFFFAOYSA-N
Compound name
ethyl 2-[(benzylamino)methyl]-1-methyl-5-(4-methylphenyl)sulfonyloxyindole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

492.1719 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 493.17918 220.9
[M+Na]+ 515.16112 228.5
[M-H]- 491.16462 230.8
[M+NH4]+ 510.20572 229.5
[M+K]+ 531.13506 223.1
[M+H-H2O]+ 475.16916 211.2
[M+HCOO]- 537.17010 237.4
[M+CH3COO]- 551.18575 239.7
[M+Na-2H]- 513.14657 221.4
[M]+ 492.17135 230.3
[M]- 492.17245 230.3
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.