CID 49775916

(e)-(2,4-dimethoxyphenyl)-[(2,4-dimethoxyphenyl)methylene]-methyl-nitro-dispiro[[?]]dione

Structural Information

Molecular Formula
C35H36N4O8S
SMILES
CN1C/C(=C\C2=C(C=C(C=C2)OC)OC)/C(=O)[C@]3(C1)[C@H]([C@@H]4CSCN4[C@]35C6=C(C=CC(=C6)[N+](=O)[O-])NC5=O)C7=C(C=C(C=C7)OC)OC
InChI
InChI=1S/C35H36N4O8S/c1-37-16-21(12-20-6-8-23(44-2)14-29(20)46-4)32(40)34(18-37)31(25-10-9-24(45-3)15-30(25)47-5)28-17-48-19-38(28)35(34)26-13-22(39(42)43)7-11-27(26)36-33(35)41/h6-15,28,31H,16-19H2,1-5H3,(H,36,41)/b21-12+/t28-,31-,34-,35-/m0/s1
InChIKey
KTFRPHUNKRPCEE-UUPXMCAQSA-N
Compound name
None
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

672.2254 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 673.23268 256.1
[M+Na]+ 695.21462 258.9
[M-H]- 671.21812 266.6
[M+NH4]+ 690.25922 261.6
[M+K]+ 711.18856 250.6
[M+H-H2O]+ 655.22266 252.2
[M+HCOO]- 717.22360 260.4
[M+CH3COO]- 731.23925 262.4
[M+Na-2H]- 693.20007 252.4
[M]+ 672.22485 257.8
[M]- 672.22595 257.8
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.