PubChemLite - 30729-50-1 (C34H13Cl3O2)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C3=C4C(=CC(=C5C4=C(C=C3)C6=C(C(=C7C8=C(C=CC5=C86)C9=CC=CC=C9C7=O)Cl)Cl)Cl)C2=O

InChI

InChI=1S/C34H13Cl3O2/c35-23-13-22-24-16(14-5-1-3-7-18(14)33(22)38)9-12-21-27(24)25(23)20-11-10-17-15-6-2-4-8-19(15)34(39)30-26(17)28(20)29(21)31(36)32(30)37/h1-13H

InChIKey

UBHUUYLNOKFVTI-UHFFFAOYSA-N

Compound name

14,15,30-trichlorononacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.021,26.028,32]tetratriaconta-1(30),2,4,6,8,10,13,15,17(31),18,20(32),21,23,25,28,33-hexadecaene-12,27-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]+	559.00538	223.5
[M+Na]+	580.98732	235.4
[M-H]-	556.99082	228.6
[M+NH4]+	576.03192	236.3
[M+K]+	596.96126	227.3
[M+H-H2O]+	540.99536	209.2
[M+HCOO]-	602.99630	220.1
[M+CH3COO]-	617.01195	229.3
[M+Na-2H]-	578.97277	227.9
[M]+	557.99755	234.2
[M]-	557.99865	234.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

559.00538

223.5

[M+Na]+

580.98732

235.4

[M-H]-

556.99082

228.6

[M+NH4]+

576.03192

236.3

[M+K]+

596.96126

227.3

[M+H-H2O]+

540.99536

209.2

[M+HCOO]-

602.99630

220.1

[M+CH3COO]-

617.01195

229.3

[M+Na-2H]-

578.97277

227.9

[M]+

557.99755

234.2

[M]-

557.99865

234.2

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

30729-50-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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