CID 49775887

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

Structural Information

Molecular Formula
C37H41N3O2S
SMILES
CC(C)C1=CC=C(C=C1)/C=C/2\CN(C[C@@]3(C2=O)[C@H]([C@@H]4CSCN4[C@]35C6=CC=CC=C6NC5=O)C7=CC=C(C=C7)C(C)C)C
InChI
InChI=1S/C37H41N3O2S/c1-23(2)26-12-10-25(11-13-26)18-29-19-39(5)21-36(34(29)41)33(28-16-14-27(15-17-28)24(3)4)32-20-43-22-40(32)37(36)30-8-6-7-9-31(30)38-35(37)42/h6-18,23-24,32-33H,19-22H2,1-5H3,(H,38,42)/b29-18+/t32-,33-,36-,37-/m0/s1
InChIKey
JSCORMBCTCTREE-IGFRUGPRSA-N
Compound name
None
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

591.29193 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 592.29921 246.9
[M+Na]+ 614.28115 252.7
[M-H]- 590.28465 257.0
[M+NH4]+ 609.32575 257.6
[M+K]+ 630.25509 244.0
[M+H-H2O]+ 574.28919 238.2
[M+HCOO]- 636.29013 248.5
[M+CH3COO]- 650.30578 251.1
[M+Na-2H]- 612.26660 234.0
[M]+ 591.29138 244.3
[M]- 591.29248 244.3
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.