CID 494986

Nsc640242

Structural Information

Molecular Formula
C33H22N6O6
SMILES
C1=CC(=CC=C1CC2=CC=C(C=C2)N3C(=O)C4C(C3=O)ON=C4C5=CC=NC=C5)N6C(=O)C7C(C6=O)ON=C7C8=CC=NC=C8
InChI
InChI=1S/C33H22N6O6/c40-30-24-26(20-9-13-34-14-10-20)36-44-28(24)32(42)38(30)22-5-1-18(2-6-22)17-19-3-7-23(8-4-19)39-31(41)25-27(21-11-15-35-16-12-21)37-45-29(25)33(39)43/h1-16,24-25,28-29H,17H2
InChIKey
QPIOGTOOKNCOSO-UHFFFAOYSA-N
Compound name
5-[4-[[4-(4,6-dioxo-3-pyridin-4-yl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazol-5-yl)phenyl]methyl]phenyl]-3-pyridin-4-yl-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

598.1601 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 599.16738 229.8
[M+Na]+ 621.14932 237.7
[M-H]- 597.15282 246.9
[M+NH4]+ 616.19392 229.5
[M+K]+ 637.12326 233.5
[M+H-H2O]+ 581.15736 220.0
[M+HCOO]- 643.15830 240.5
[M+CH3COO]- 657.17395 236.3
[M+Na-2H]- 619.13477 217.4
[M]+ 598.15955 233.3
[M]- 598.16065 233.3
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.