PubChemLite - 329970-35-6 (C32H32Br4O5)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCOC(=O)C1=CC=CC=C1C2=C3C=C(C(=O)C(=C3OC4=C(C(=C(C=C24)Br)O)Br)Br)Br

InChI

InChI=1S/C32H32Br4O5/c1-2-3-4-5-6-7-8-9-10-13-16-40-32(39)20-15-12-11-14-19(20)25-21-17-23(33)28(37)26(35)30(21)41-31-22(25)18-24(34)29(38)27(31)36/h11-12,14-15,17-18,37H,2-10,13,16H2,1H3

InChIKey

OSRHGCXVHGLBRC-UHFFFAOYSA-N

Compound name

dodecyl 2-(2,4,5,7-tetrabromo-3-hydroxy-6-oxoxanthen-9-yl)benzoate

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]+	812.90558	199.1
[M+Na]+	834.88752	201.1
[M-H]-	810.89102	203.0
[M+NH4]+	829.93212	203.3
[M+K]+	850.86146	190.8
[M+H-H2O]+	794.89556	214.8
[M+HCOO]-	856.89650	200.4
[M+CH3COO]-	870.91215	258.8
[M+Na-2H]-	832.87297	196.4
[M]+	811.89775	239.1
[M]-	811.89885	239.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

812.90558

199.1

[M+Na]+

834.88752

201.1

[M-H]-

810.89102

203.0

[M+NH4]+

829.93212

203.3

[M+K]+

850.86146

190.8

[M+H-H2O]+

794.89556

214.8

[M+HCOO]-

856.89650

200.4

[M+CH3COO]-

870.91215

258.8

[M+Na-2H]-

832.87297

196.4

[M]+

811.89775

239.1

[M]-

811.89885

239.1

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

329970-35-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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