CID 494984

Nsc640240

Structural Information

Molecular Formula
C41H36N4O6
SMILES
CC1=CC(=C(C(=C1)C)C2=NOC3C2C(=O)N(C3=O)C4=CC=C(C=C4)CC5=CC=C(C=C5)N6C(=O)C7C(C6=O)ON=C7C8=C(C=C(C=C8C)C)C)C
InChI
InChI=1S/C41H36N4O6/c1-20-15-22(3)30(23(4)16-20)34-32-36(50-42-34)40(48)44(38(32)46)28-11-7-26(8-12-28)19-27-9-13-29(14-10-27)45-39(47)33-35(43-51-37(33)41(45)49)31-24(5)17-21(2)18-25(31)6/h7-18,32-33,36-37H,19H2,1-6H3
InChIKey
IVEPZRSQVKYTIY-UHFFFAOYSA-N
Compound name
5-[4-[[4-[4,6-dioxo-3-(2,4,6-trimethylphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazol-5-yl]phenyl]methyl]phenyl]-3-(2,4,6-trimethylphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

680.2635 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 681.27078 264.2
[M+Na]+ 703.25272 273.1
[M-H]- 679.25622 284.3
[M+NH4]+ 698.29732 264.6
[M+K]+ 719.22666 268.5
[M+H-H2O]+ 663.26076 256.6
[M+HCOO]- 725.26170 274.3
[M+CH3COO]- 739.27735 270.2
[M+Na-2H]- 701.23817 245.2
[M]+ 680.26295 271.6
[M]- 680.26405 271.6
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.