CID 49775906

(e)-benzylidene-methyl-nitro-phenyl-dispiro[[?]]dione

Structural Information

Molecular Formula
C31H28N4O4S
SMILES
CN1C/C(=C\C2=CC=CC=C2)/C(=O)[C@]3(C1)[C@H]([C@@H]4CSCN4[C@]35C6=C(C=CC(=C6)[N+](=O)[O-])NC5=O)C7=CC=CC=C7
InChI
InChI=1S/C31H28N4O4S/c1-33-16-22(14-20-8-4-2-5-9-20)28(36)30(18-33)27(21-10-6-3-7-11-21)26-17-40-19-34(26)31(30)24-15-23(35(38)39)12-13-25(24)32-29(31)37/h2-15,26-27H,16-19H2,1H3,(H,32,37)/b22-14+/t26-,27-,30-,31-/m0/s1
InChIKey
KWCOYCDVDCYHND-VOAMJQEXSA-N
Compound name
None
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

552.1831 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 553.19038 231.8
[M+Na]+ 575.17232 236.2
[M-H]- 551.17582 242.1
[M+NH4]+ 570.21692 242.1
[M+K]+ 591.14626 224.5
[M+H-H2O]+ 535.18036 226.5
[M+HCOO]- 597.18130 237.7
[M+CH3COO]- 611.19695 238.1
[M+Na-2H]- 573.15777 228.1
[M]+ 552.18255 225.8
[M]- 552.18365 225.8
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.