CID 108321

5(4h)-isoxazolone, 4-(2-(1-ethyl-1,3-dihydro-3,3-dimethyl-5-(phenylsulfonyl)-2h-indol-2-ylidene)ethylidene)-3-phenyl-

Structural Information

Molecular Formula
C29H26N2O4S
SMILES
CCN1C2=C(C=C(C=C2)S(=O)(=O)C3=CC=CC=C3)C(C1=CC=C4C(=NOC4=O)C5=CC=CC=C5)(C)C
InChI
InChI=1S/C29H26N2O4S/c1-4-31-25-17-15-22(36(33,34)21-13-9-6-10-14-21)19-24(25)29(2,3)26(31)18-16-23-27(30-35-28(23)32)20-11-7-5-8-12-20/h5-19H,4H2,1-3H3
InChIKey
VTOYKNCNUVPKGD-UHFFFAOYSA-N
Compound name
4-[2-[5-(benzenesulfonyl)-1-ethyl-3,3-dimethylindol-2-ylidene]ethylidene]-3-phenyl-1,2-oxazol-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

498.16132 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 499.16860 223.7
[M+Na]+ 521.15054 233.6
[M-H]- 497.15404 236.6
[M+NH4]+ 516.19514 233.8
[M+K]+ 537.12448 227.2
[M+H-H2O]+ 481.15858 215.6
[M+HCOO]- 543.15952 236.2
[M+CH3COO]- 557.17517 232.6
[M+Na-2H]- 519.13599 220.6
[M]+ 498.16077 228.7
[M]- 498.16187 228.7
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.