PubChemLite - [9,10,15-triacetyloxy-7-bromo-14-(iodomethyl)-4,8,12,14-tetramethyl-13-oxatetracyclo[10.2.2.02,11.03,8]hexadecan-5-yl] acetate (C28H40BrIO9)

Structural Information

Molecular Formula

SMILES

CC1C(CC(C2(C1C3C4C(CC(C3C(C2OC(=O)C)OC(=O)C)(OC4(C)CI)C)OC(=O)C)C)Br)OC(=O)C

InChI

InChI=1S/C28H40BrIO9/c1-12-17(35-13(2)31)9-19(29)28(8)21(12)20-22-18(36-14(3)32)10-26(6,39-27(22,7)11-30)23(20)24(37-15(4)33)25(28)38-16(5)34/h12,17-25H,9-11H2,1-8H3

InChIKey

VTSUCPDRKZEUFW-UHFFFAOYSA-N

Compound name

[9,10,15-triacetyloxy-7-bromo-14-(iodomethyl)-4,8,12,14-tetramethyl-13-oxatetracyclo[10.2.2.02,11.03,8]hexadecan-5-yl] acetate

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]+	727.09728	217.4
[M+Na]+	749.07922	214.4
[M-H]-	725.08272	211.1
[M+NH4]+	744.12382	228.0
[M+K]+	765.05316	215.2
[M+H-H2O]+	709.08726	213.9
[M+HCOO]-	771.08820	208.6
[M+CH3COO]-	785.10385	266.2
[M+Na-2H]-	747.06467	209.6
[M]+	726.08945	238.4
[M]-	726.09055	238.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

727.09728

217.4

[M+Na]+

749.07922

214.4

[M-H]-

725.08272

211.1

[M+NH4]+

744.12382

228.0

[M+K]+

765.05316

215.2

[M+H-H2O]+

709.08726

213.9

[M+HCOO]-

771.08820

208.6

[M+CH3COO]-

785.10385

266.2

[M+Na-2H]-

747.06467

209.6

[M]+

726.08945

238.4

[M]-

726.09055

238.4

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

[9,10,15-triacetyloxy-7-bromo-14-(iodomethyl)-4,8,12,14-tetramethyl-13-oxatetracyclo[10.2.2.02,11.03,8]hexadecan-5-yl] acetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe