PubChemLite - Demethylspheroidenone (C40H56O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C40H56O2/c1-32(2)18-13-21-35(5)24-16-27-36(6)25-14-22-33(3)19-11-12-20-34(4)23-15-26-37(7)28-17-29-38(8)30-31-39(41)40(9,10)42/h11-12,14-15,17-20,22-26,28-31,42H,13,16,21,27H2,1-10H3/b12-11+,22-14+,23-15+,28-17+,31-30+,33-19+,34-20+,35-24+,36-25+,37-26+,38-29+

InChIKey

YXTRGWPAUSOLAD-HMSUWCNJSA-N

Compound name

(4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,26E)-2-hydroxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,26,30-dodecaen-3-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]+	569.43532	231.8
[M+Na]+	591.41726	246.2
[M-H]-	567.42076	233.5
[M+NH4]+	586.46186	244.9
[M+K]+	607.39120	248.8
[M+H-H2O]+	551.42530	233.0
[M+HCOO]-	613.42624	230.8
[M+CH3COO]-	627.44189	256.6
[M+Na-2H]-	589.40271	224.9
[M]+	568.42749	231.3
[M]-	568.42859	231.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

569.43532

231.8

[M+Na]+

591.41726

246.2

[M-H]-

567.42076

233.5

[M+NH4]+

586.46186

244.9

[M+K]+

607.39120

248.8

[M+H-H2O]+

551.42530

233.0

[M+HCOO]-

613.42624

230.8

[M+CH3COO]-

627.44189

256.6

[M+Na-2H]-

589.40271

224.9

[M]+

568.42749

231.3

[M]-

568.42859

231.3

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

Demethylspheroidenone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe