PubChemLite - [9,15-diacetyloxy-7-bromo-10-hydroxy-14-(iodomethyl)-4,8,12,14-tetramethyl-13-oxatetracyclo[10.2.2.02,11.03,8]hexadecan-5-yl] acetate (C26H38BrIO8)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C26H38BrIO8/c1-11-15(33-12(2)29)8-17(27)26(7)19(11)18-20-16(34-13(3)30)9-24(5,36-25(20,6)10-28)21(18)22(32)23(26)35-14(4)31/h11,15-23,32H,8-10H2,1-7H3

InChIKey

HVHIULFBIFPXTK-UHFFFAOYSA-N

Compound name

[9,15-diacetyloxy-7-bromo-10-hydroxy-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]+	685.08675	212.1
[M+Na]+	707.06869	209.9
[M-H]-	683.07219	205.2
[M+NH4]+	702.11329	223.9
[M+K]+	723.04263	209.5
[M+H-H2O]+	667.07673	208.6
[M+HCOO]-	729.07767	203.3
[M+CH3COO]-	743.09332	258.3
[M+Na-2H]-	705.05414	204.8
[M]+	684.07892	231.2
[M]-	684.08002	231.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

685.08675

212.1

[M+Na]+

707.06869

209.9

[M-H]-

683.07219

205.2

[M+NH4]+

702.11329

223.9

[M+K]+

723.04263

209.5

[M+H-H2O]+

667.07673

208.6

[M+HCOO]-

729.07767

203.3

[M+CH3COO]-

743.09332

258.3

[M+Na-2H]-

705.05414

204.8

[M]+

684.07892

231.2

[M]-

684.08002

231.2

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

[9,15-diacetyloxy-7-bromo-10-hydroxy-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