PubChemLite - Bombiprenone (C43H70O)

Structural Information

Molecular Formula

SMILES

CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CCC(=O)C)/C)/C)/C)/C)/C)/C)/C)C

InChI

InChI=1S/C43H70O/c1-35(2)19-11-20-36(3)21-12-22-37(4)23-13-24-38(5)25-14-26-39(6)27-15-28-40(7)29-16-30-41(8)31-17-32-42(9)33-18-34-43(10)44/h19,21,23,25,27,29,31,33H,11-18,20,22,24,26,28,30,32,34H2,1-10H3/b36-21+,37-23+,38-25+,39-27+,40-29+,41-31+,42-33+

InChIKey

RPUKUBKVRRNJDI-WDXILIIOSA-N

Compound name

(5E,9E,13E,17E,21E,25E,29E)-6,10,14,18,22,26,30,34-octamethylpentatriaconta-5,9,13,17,21,25,29,33-octaen-2-one

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]+	603.54994	249.8
[M+Na]+	625.53188	263.5
[M-H]-	601.53538	245.8
[M+NH4]+	620.57648	262.9
[M+K]+	641.50582	268.3
[M+H-H2O]+	585.53992	253.7
[M+HCOO]-	647.54086	242.6
[M+CH3COO]-	661.55651	271.5
[M+Na-2H]-	623.51733	241.0
[M]+	602.54211	249.7
[M]-	602.54321	249.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

603.54994

249.8

[M+Na]+

625.53188

263.5

[M-H]-

601.53538

245.8

[M+NH4]+

620.57648

262.9

[M+K]+

641.50582

268.3

[M+H-H2O]+

585.53992

253.7

[M+HCOO]-

647.54086

242.6

[M+CH3COO]-

661.55651

271.5

[M+Na-2H]-

623.51733

241.0

[M]+

602.54211

249.7

[M]-

602.54321

249.7

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

Bombiprenone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe