PubChemLite - Crossbyanol d (C30H15Br7O9S)

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)OS(=O)(=O)O

InChI

InChI=1S/C30H15Br7O9S/c31-14-1-5-23(18(33)9-14)43-27-13-17(42-16-3-7-25(20(35)11-16)46-47(39,40)41)12-21(36)29(27)45-26-8-4-22(38)30(28(26)37)44-24-6-2-15(32)10-19(24)34/h1-13,38H,(H,39,40,41)

InChIKey

FNJCBTVNRSOXTH-UHFFFAOYSA-N

Compound name

[2-bromo-4-[3-bromo-4-[2-bromo-3-(2,4-dibromophenoxy)-4-hydroxyphenoxy]-5-(2,4-dibromophenoxy)phenoxy]phenyl] hydrogen sulfate

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]+	1104.4793	187.1
[M+Na]+	1126.4612	196.0
[M-H]-	1102.4647	190.7
[M+NH4]+	1121.5058	190.7
[M+K]+	1142.4352	187.8
[M+H-H2O]+	1086.4693	195.9
[M+HCOO]-	1148.4702	188.6
[M+CH3COO]-	1162.4859	255.1
[M+Na-2H]-	1124.4467	183.8
[M]+	1103.4715	199.4
[M]-	1103.4725	199.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1104.4793

187.1

[M+Na]+

1126.4612

196.0

[M-H]-

1102.4647

190.7

[M+NH4]+

1121.5058

190.7

[M+K]+

1142.4352

187.8

[M+H-H2O]+

1086.4693

195.9

[M+HCOO]-

1148.4702

188.6

[M+CH3COO]-

1162.4859

255.1

[M+Na-2H]-

1124.4467

183.8

[M]+

1103.4715

199.4

[M]-

1103.4725

199.4

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

Crossbyanol d

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe