CID 494982

Nsc640238

Structural Information

Molecular Formula
C37H28N4O6
SMILES
CC1=CC=C(C=C1)C2=NOC3C2C(=O)N(C3=O)C4=CC=C(C=C4)CC5=CC=C(C=C5)N6C(=O)C7C(C6=O)ON=C7C8=CC=C(C=C8)C
InChI
InChI=1S/C37H28N4O6/c1-20-3-11-24(12-4-20)30-28-32(46-38-30)36(44)40(34(28)42)26-15-7-22(8-16-26)19-23-9-17-27(18-10-23)41-35(43)29-31(39-47-33(29)37(41)45)25-13-5-21(2)6-14-25/h3-18,28-29,32-33H,19H2,1-2H3
InChIKey
MVHZOPBZCOWWBN-UHFFFAOYSA-N
Compound name
3-(4-methylphenyl)-5-[4-[[4-[3-(4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazol-5-yl]phenyl]methyl]phenyl]-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

624.20087 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 625.20815 243.2
[M+Na]+ 647.19009 251.2
[M-H]- 623.19359 262.7
[M+NH4]+ 642.23469 245.0
[M+K]+ 663.16403 247.0
[M+H-H2O]+ 607.19813 234.9
[M+HCOO]- 669.19907 255.1
[M+CH3COO]- 683.21472 250.0
[M+Na-2H]- 645.17554 228.5
[M]+ 624.20032 247.9
[M]- 624.20142 247.9
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.