PubChemLite - R.g.-keto iii (C42H60O4)

Structural Information

Molecular Formula

SMILES

C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C=C(\C(=O)CCC(OC)(C)C)/C)/C)/C)/C=C/C=C(/C=C/C=C(/C(=O)CCC(OC)(C)C)\C)\C

InChI

InChI=1S/C42H60O4/c1-33(21-15-23-35(3)25-17-27-37(5)39(43)29-31-41(7,8)45-11)19-13-14-20-34(2)22-16-24-36(4)26-18-28-38(6)40(44)30-32-42(9,10)46-12/h13-28H,29-32H2,1-12H3/b14-13+,21-15+,22-16+,25-17+,26-18+,33-19+,34-20+,35-23+,36-24+,37-27+,38-28+

InChIKey

YYCQFETXOGJFMD-IDPZBRFSSA-N

Compound name

(6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E)-2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,8,10,12,14,16,18,20,22,24,26-undecaene-5,28-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]+	629.45644	242.4
[M+Na]+	651.43838	256.2
[M-H]-	627.44188	247.5
[M+NH4]+	646.48298	260.7
[M+K]+	667.41232	260.8
[M+H-H2O]+	611.44642	243.2
[M+HCOO]-	673.44736	242.9
[M+CH3COO]-	687.46301	268.5
[M+Na-2H]-	649.42383	235.1
[M]+	628.44861	245.5
[M]-	628.44971	245.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

629.45644

242.4

[M+Na]+

651.43838

256.2

[M-H]-

627.44188

247.5

[M+NH4]+

646.48298

260.7

[M+K]+

667.41232

260.8

[M+H-H2O]+

611.44642

243.2

[M+HCOO]-

673.44736

242.9

[M+CH3COO]-

687.46301

268.5

[M+Na-2H]-

649.42383

235.1

[M]+

628.44861

245.5

[M]-

628.44971

245.5

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

R.g.-keto iii

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe