CID 495292

Nsc649098

Structural Information

Molecular Formula
C35H29NO10
SMILES
CC1(C(OC(O1)C2=CC=CC=C2)C3C4C(OC(=O)O4)ON3C)C5=C(C=CC(=C5)OC(=O)C6=CC=CC=C6)OC(=O)C7=CC=CC=C7
InChI
InChI=1S/C35H29NO10/c1-35(29(43-32(45-35)23-16-10-5-11-17-23)27-28-33(46-36(27)2)44-34(39)42-28)25-20-24(40-30(37)21-12-6-3-7-13-21)18-19-26(25)41-31(38)22-14-8-4-9-15-22/h3-20,27-29,32-33H,1-2H3
InChIKey
OLMOTKVMGVXVCC-UHFFFAOYSA-N
Compound name
[4-benzoyloxy-3-[4-methyl-5-(2-methyl-5-oxo-3a,6a-dihydro-3H-[1,3]dioxolo[4,5-d][1,2]oxazol-3-yl)-2-phenyl-1,3-dioxolan-4-yl]phenyl] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

623.17914 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 624.18642 235.5
[M+Na]+ 646.16836 239.6
[M-H]- 622.17186 257.0
[M+NH4]+ 641.21296 235.5
[M+K]+ 662.14230 244.1
[M+H-H2O]+ 606.17640 229.8
[M+HCOO]- 668.17734 246.2
[M+CH3COO]- 682.19299 242.8
[M+Na-2H]- 644.15381 227.9
[M]+ 623.17859 242.3
[M]- 623.17969 242.3
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.