PubChemLite - Crossbyanol a (C30H15Br7O6)

Structural Information

Molecular Formula

SMILES

C1=CC(=C(C=C1OC2=CC(=C(C(=C2)Br)OC3=C(C(=C(C=C3)O)OC4=C(C=C(C=C4)Br)Br)Br)OC5=C(C=C(C=C5)Br)Br)Br)O

InChI

InChI=1S/C30H15Br7O6/c31-14-1-6-24(19(34)9-14)41-27-13-17(40-16-3-4-22(38)18(33)11-16)12-21(36)29(27)43-26-8-5-23(39)30(28(26)37)42-25-7-2-15(32)10-20(25)35/h1-13,38-39H

InChIKey

NBQGOUOMJQLWCZ-UHFFFAOYSA-N

Compound name

3-bromo-4-[2-bromo-4-(3-bromo-4-hydroxyphenoxy)-6-(2,4-dibromophenoxy)phenoxy]-2-(2,4-dibromophenoxy)phenol

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]+	1024.5225	188.1
[M+Na]+	1046.5045	197.2
[M-H]-	1022.5080	191.7
[M+NH4]+	1041.5491	191.8
[M+K]+	1062.4784	188.9
[M+H-H2O]+	1006.5125	197.1
[M+HCOO]-	1068.5135	189.8
[M+CH3COO]-	1082.5291	188.8
[M+Na-2H]-	1044.4899	184.7
[M]+	1023.5147	200.4
[M]-	1023.5158	200.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1024.5225

188.1

[M+Na]+

1046.5045

197.2

[M-H]-

1022.5080

191.7

[M+NH4]+

1041.5491

191.8

[M+K]+

1062.4784

188.9

[M+H-H2O]+

1006.5125

197.1

[M+HCOO]-

1068.5135

189.8

[M+CH3COO]-

1082.5291

188.8

[M+Na-2H]-

1044.4899

184.7

[M]+

1023.5147

200.4

[M]-

1023.5158

200.4

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

Crossbyanol a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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