CID 49775899

(e)-chloro-(4-isopropylphenyl)-[(4-isopropylphenyl)methylene]-methyl-dispiro[[?]]dione

Structural Information

Molecular Formula
C37H40ClN3O2S
SMILES
CC(C)C1=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)C)C
InChI
InChI=1S/C37H40ClN3O2S/c1-22(2)25-8-6-24(7-9-25)16-28-18-40(5)20-36(34(28)42)33(27-12-10-26(11-13-27)23(3)4)32-19-44-21-41(32)37(36)30-17-29(38)14-15-31(30)39-35(37)43/h6-17,22-23,32-33H,18-21H2,1-5H3,(H,39,43)/b28-16+/t32-,33-,36-,37-/m0/s1
InChIKey
WYBKKKWVRZWNJF-ZQTPCIJASA-N
Compound name
None
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

625.253 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 626.26028 254.5
[M+Na]+ 648.24222 261.6
[M-H]- 624.24572 264.7
[M+NH4]+ 643.28682 264.9
[M+K]+ 664.21616 252.2
[M+H-H2O]+ 608.25026 246.1
[M+HCOO]- 670.25120 251.6
[M+CH3COO]- 684.26685 258.5
[M+Na-2H]- 646.22767 240.6
[M]+ 625.25245 254.5
[M]- 625.25355 254.5
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.