CID 494980

Nsc640236

Structural Information

Molecular Formula
C41H32N4O10
SMILES
CC1(OC2=C(O1)C=C(C=C2)C3=NOC4C3C(=O)N(C4=O)C5=CC=C(C=C5)CC6=CC=C(C=C6)N7C(=O)C8C(C7=O)ON=C8C9=CC1=C(C=C9)OC(O1)(C)C)C
InChI
InChI=1S/C41H32N4O10/c1-40(2)50-26-15-9-22(18-28(26)52-40)32-30-34(54-42-32)38(48)44(36(30)46)24-11-5-20(6-12-24)17-21-7-13-25(14-8-21)45-37(47)31-33(43-55-35(31)39(45)49)23-10-16-27-29(19-23)53-41(3,4)51-27/h5-16,18-19,30-31,34-35H,17H2,1-4H3
InChIKey
HLIGPMRYQKPNKU-UHFFFAOYSA-N
Compound name
3-(2,2-dimethyl-1,3-benzodioxol-5-yl)-5-[4-[[4-[3-(2,2-dimethyl-1,3-benzodioxol-5-yl)-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

740.21185 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 741.21913 214.5
[M+Na]+ 763.20107 221.3
[M-H]- 739.20457 216.7
[M+NH4]+ 758.24567 219.1
[M+K]+ 779.17501 230.8
[M+H-H2O]+ 723.20911 210.8
[M+HCOO]- 785.21005 221.0
[M+CH3COO]- 799.22570 224.9
[M+Na-2H]- 761.18652 215.3
[M]+ 740.21130 230.8
[M]- 740.21240 230.8
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.