CID 49775895

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

Structural Information

Molecular Formula
C33H32ClN3O2S
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)Cl)NC5=O)C7=CC=C(C=C7)C)C
InChI
InChI=1S/C33H32ClN3O2S/c1-20-4-8-22(9-5-20)14-24-16-36(3)18-32(30(24)38)29(23-10-6-21(2)7-11-23)28-17-40-19-37(28)33(32)26-15-25(34)12-13-27(26)35-31(33)39/h4-15,28-29H,16-19H2,1-3H3,(H,35,39)/b24-14+/t28-,29-,32-,33-/m0/s1
InChIKey
DEMLJIBPDWVHPS-YDXUPPOSSA-N
Compound name
None
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

569.19037 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 570.19765 242.3
[M+Na]+ 592.17959 252.4
[M-H]- 568.18309 253.2
[M+NH4]+ 587.22419 255.3
[M+K]+ 608.15353 242.1
[M+H-H2O]+ 552.18763 233.4
[M+HCOO]- 614.18857 242.8
[M+CH3COO]- 628.20422 248.2
[M+Na-2H]- 590.16504 231.2
[M]+ 569.18982 242.2
[M]- 569.19092 242.2
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.