CID 55819

88461-83-0

Structural Information

Molecular Formula
C29H30N2O6S
SMILES
CCOC(=O)C1=C(N(C2=C1C=C(C=C2)OS(=O)(=O)C3=CC=C(C=C3)C)C4=CC=CC=C4)CN5CCOCC5
InChI
InChI=1S/C29H30N2O6S/c1-3-36-29(32)28-25-19-23(37-38(33,34)24-12-9-21(2)10-13-24)11-14-26(25)31(22-7-5-4-6-8-22)27(28)20-30-15-17-35-18-16-30/h4-14,19H,3,15-18,20H2,1-2H3
InChIKey
VWOGVFJRNOCICE-UHFFFAOYSA-N
Compound name
ethyl 5-(4-methylphenyl)sulfonyloxy-2-(morpholin-4-ylmethyl)-1-phenylindole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

534.18243 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 535.18971 224.4
[M+Na]+ 557.17165 238.7
[M+NH4]+ 552.21625 229.5
[M+K]+ 573.14559 231.9
[M-H]- 533.17515 231.3
[M+Na-2H]- 555.15710 232.2
[M]+ 534.18188 229.0
[M]- 534.18298 229.0
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.