CID 461870

Nsc672908

Structural Information

Molecular Formula
C32H21ClO3
SMILES
C1=CC=C(C=C1)[C@H]2C([C@H](C3=CC4=C5C(=C3O2)C=CC=C5C(=O)O4)C6=CC=C(C=C6)Cl)C7=CC=CC=C7
InChI
InChI=1S/C32H21ClO3/c33-22-16-14-20(15-17-22)27-25-18-26-29-23(12-7-13-24(29)32(34)35-26)31(25)36-30(21-10-5-2-6-11-21)28(27)19-8-3-1-4-9-19/h1-18,27-28,30H/t27-,28?,30-/m0/s1
InChIKey
UFMHGPGZKDVUEK-JDSNJFFGSA-N
Compound name
(4R,6S)-6-(4-chlorophenyl)-4,5-diphenyl-3,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-1,7,9(16),12,14-pentaen-11-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

488.11792 Da
Monoisotopic Mass

8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 489.12520 221.0
[M+Na]+ 511.10714 229.8
[M-H]- 487.11064 236.0
[M+NH4]+ 506.15174 230.3
[M+K]+ 527.08108 223.4
[M+H-H2O]+ 471.11518 209.3
[M+HCOO]- 533.11612 230.6
[M+CH3COO]- 547.13177 229.3
[M+Na-2H]- 509.09259 220.6
[M]+ 488.11737 224.4
[M]- 488.11847 224.4
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.