CID 49775912

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

Structural Information

Molecular Formula
C37H40N4O4S
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)[N+](=O)[O-])NC5=O)C7=CC=C(C=C7)C(C)C)C
InChI
InChI=1S/C37H40N4O4S/c1-22(2)25-8-6-24(7-9-25)16-28-18-39(5)20-36(34(28)42)33(27-12-10-26(11-13-27)23(3)4)32-19-46-21-40(32)37(36)30-17-29(41(44)45)14-15-31(30)38-35(37)43/h6-17,22-23,32-33H,18-21H2,1-5H3,(H,38,43)/b28-16+/t32-,33-,36-,37-/m0/s1
InChIKey
ROFCOJXZZMEKKZ-ZQTPCIJASA-N
Compound name
None
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

636.27704 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 637.28432 253.1
[M+Na]+ 659.26626 255.0
[M-H]- 635.26976 262.8
[M+NH4]+ 654.31086 260.1
[M+K]+ 675.24020 244.0
[M+H-H2O]+ 619.27430 248.8
[M+HCOO]- 681.27524 254.7
[M+CH3COO]- 695.29089 258.1
[M+Na-2H]- 657.25171 244.9
[M]+ 636.27649 248.4
[M]- 636.27759 248.4
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.