CID 49775908

(e)-methyl-nitro-(p-tolyl)-(p-tolylmethylene)dispiro[[?]]dione

Structural Information

Molecular Formula
C33H32N4O4S
SMILES
CC1=CC=C(C=C1)/C=C/2\CN(C[C@@]3(C2=O)[C@H]([C@@H]4CSCN4[C@]35C6=C(C=CC(=C6)[N+](=O)[O-])NC5=O)C7=CC=C(C=C7)C)C
InChI
InChI=1S/C33H32N4O4S/c1-20-4-8-22(9-5-20)14-24-16-35(3)18-32(30(24)38)29(23-10-6-21(2)7-11-23)28-17-42-19-36(28)33(32)26-15-25(37(40)41)12-13-27(26)34-31(33)39/h4-15,28-29H,16-19H2,1-3H3,(H,34,39)/b24-14+/t28-,29-,32-,33-/m0/s1
InChIKey
JDDYBLQCENZQMM-YDXUPPOSSA-N
Compound name
None
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

580.2144 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 581.22168 240.6
[M+Na]+ 603.20362 245.5
[M-H]- 579.20712 251.2
[M+NH4]+ 598.24822 250.3
[M+K]+ 619.17756 233.5
[M+H-H2O]+ 563.21166 235.8
[M+HCOO]- 625.21260 245.7
[M+CH3COO]- 639.22825 246.0
[M+Na-2H]- 601.18907 235.2
[M]+ 580.21385 235.9
[M]- 580.21495 235.9
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.