CID 494989

Nsc640245

Structural Information

Molecular Formula
C35H22F2N4O6
SMILES
C1=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=CC=C8F)F
InChI
InChI=1S/C35H22F2N4O6/c36-24-7-3-1-5-22(24)28-26-30(46-38-28)34(44)40(32(26)42)20-13-9-18(10-14-20)17-19-11-15-21(16-12-19)41-33(43)27-29(39-47-31(27)35(41)45)23-6-2-4-8-25(23)37/h1-16,26-27,30-31H,17H2
InChIKey
LLZTYJVPCBWBAV-UHFFFAOYSA-N
Compound name
3-(2-fluorophenyl)-5-[4-[[4-[3-(2-fluorophenyl)-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

632.15076 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 633.15804 241.4
[M+Na]+ 655.13998 250.5
[M-H]- 631.14348 258.9
[M+NH4]+ 650.18458 242.9
[M+K]+ 671.11392 245.6
[M+H-H2O]+ 615.14802 231.7
[M+HCOO]- 677.14896 252.1
[M+CH3COO]- 691.16461 248.0
[M+Na-2H]- 653.12543 226.6
[M]+ 632.15021 244.4
[M]- 632.15131 244.4
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.