PubChemLite - Oxybenzone (dye) (C34H16O4)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	489.11214	211.9
[M+Na]+	511.09408	220.0
[M-H]-	487.09758	217.1
[M+NH4]+	506.13868	223.9
[M+K]+	527.06802	212.7
[M+H-H2O]+	471.10212	195.6
[M+HCOO]-	533.10306	218.1
[M+CH3COO]-	547.11871	217.7
[M+Na-2H]-	509.07953	219.5
[M]+	488.10431	216.5
[M]-	488.10541	216.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

489.11214

211.9

[M+Na]+

511.09408

220.0

[M-H]-

487.09758

217.1

[M+NH4]+

506.13868

223.9

[M+K]+

527.06802

212.7

[M+H-H2O]+

471.10212

195.6

[M+HCOO]-

533.10306

218.1

[M+CH3COO]-

547.11871

217.7

[M+Na-2H]-

509.07953

219.5

[M]+

488.10431

216.5

[M]-

488.10541

216.5

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Oxybenzone (dye)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe