CID 49775909

(e)-(4-methoxyphenyl)-[(4-methoxyphenyl)methylene]-methyl-nitro-dispiro[[?]]dione

Structural Information

Molecular Formula
C33H32N4O6S
SMILES
CN1C/C(=C\C2=CC=C(C=C2)OC)/C(=O)[C@]3(C1)[C@H]([C@@H]4CSCN4[C@]35C6=C(C=CC(=C6)[N+](=O)[O-])NC5=O)C7=CC=C(C=C7)OC
InChI
InChI=1S/C33H32N4O6S/c1-35-16-22(14-20-4-9-24(42-2)10-5-20)30(38)32(18-35)29(21-6-11-25(43-3)12-7-21)28-17-44-19-36(28)33(32)26-15-23(37(40)41)8-13-27(26)34-31(33)39/h4-15,28-29H,16-19H2,1-3H3,(H,34,39)/b22-14+/t28-,29-,32-,33-/m0/s1
InChIKey
MGVDYERBJJYDOL-WISXIMKJSA-N
Compound name
None
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

612.2043 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 613.21158 244.5
[M+Na]+ 635.19352 248.2
[M-H]- 611.19702 254.9
[M+NH4]+ 630.23812 252.4
[M+K]+ 651.16746 238.1
[M+H-H2O]+ 595.20156 239.9
[M+HCOO]- 657.20250 249.6
[M+CH3COO]- 671.21815 250.2
[M+Na-2H]- 633.17897 240.6
[M]+ 612.20375 242.3
[M]- 612.20485 242.3
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.