CID 68993

Alpha-naphtholphthalein

Structural Information

Molecular Formula
C28H18O4
SMILES
C1=CC=C2C(=C1)C(=CC=C2O)C3(C4=CC=CC=C4C(=O)O3)C5=CC=C(C6=CC=CC=C65)O
InChI
InChI=1S/C28H18O4/c29-25-15-13-23(17-7-1-3-9-19(17)25)28(22-12-6-5-11-21(22)27(31)32-28)24-14-16-26(30)20-10-4-2-8-18(20)24/h1-16,29-30H
InChIKey
HQHBAGKIEAOSNM-UHFFFAOYSA-N
Compound name
3,3-bis(4-hydroxynaphthalen-1-yl)-2-benzofuran-1-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

4
References

1748
Patents

418.1205 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.12778 200.8
[M+Na]+ 441.10972 211.7
[M-H]- 417.11322 212.6
[M+NH4]+ 436.15432 214.5
[M+K]+ 457.08366 205.0
[M+H-H2O]+ 401.11776 190.6
[M+HCOO]- 463.11870 217.7
[M+CH3COO]- 477.13435 211.0
[M+Na-2H]- 439.09517 205.3
[M]+ 418.11995 203.2
[M]- 418.12105 203.2
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