CID 135875123

Oxybenzone (dye)

Structural Information

Molecular Formula
C34H16O4
SMILES
C1=CC=C2C(=C1)C3=C4C(=CC=C5C4=C(C=C3)C6=C(C(=C7C8=CC=CC=C8C(=O)C9=C7C6=C5C=C9)O)O)C2=O
InChI
InChI=1S/C34H16O4/c35-31-20-7-3-1-5-15(20)17-9-12-22-25-18(10-13-23(31)26(17)25)19-11-14-24-28-27(19)30(22)34(38)33(37)29(28)16-6-2-4-8-21(16)32(24)36/h1-14,37-38H
InChIKey
URXIQASIIAMGAI-UHFFFAOYSA-N
Compound name
29,30-dihydroxynonacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.022,27.028,32]tetratriaconta-1(30),2,4,6,8,10,13,15,17(31),18,20(32),22,24,26,28,33-hexadecaene-12,21-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

488.10486 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 489.11214 219.6
[M+Na]+ 511.09408 242.2
[M+NH4]+ 506.13868 231.2
[M+K]+ 527.06802 228.4
[M-H]- 487.09758 227.0
[M+Na-2H]- 509.07953 223.0
[M]+ 488.10431 225.8
[M]- 488.10541 225.8
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

No patent data available for this compound.