CID 77718

4091-99-0

Structural Information

Molecular Formula
C24H16Cl2O7
SMILES
CC(=O)OC1=C(C=C2C(C3=CC(=C(C=C3OC2=C1)OC(=O)C)Cl)C4=CC=CC=C4C(=O)O)Cl
InChI
InChI=1S/C24H16Cl2O7/c1-11(27)31-21-9-19-15(7-17(21)25)23(13-5-3-4-6-14(13)24(29)30)16-8-18(26)22(32-12(2)28)10-20(16)33-19/h3-10,23H,1-2H3,(H,29,30)
InChIKey
PXEZTIWVRVSYOK-UHFFFAOYSA-N
Compound name
2-(3,6-diacetyloxy-2,7-dichloro-9H-xanthen-9-yl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

141
References

3310
Patents

486.0273 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 487.034576 203.7
[M+Na]+ 509.016518 213.4
[M-H]- 485.020024 211.7
[M+NH4]+ 504.061123 212.8
[M+K]+ 524.990458 210.3
[M+H-H2O]+ 469.024560 196.8
[M+HCOO]- 531.025501 209.7
[M+CH3COO]- 545.041151 235.9
[M+Na-2H]- 507.001966 203.7
[M]+ 486.02675142 214.1
[M]- 486.02784858 214.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe