PubChemLite - Schembl623617 (C40H56O)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C40H56O/c1-32(2)18-13-21-36(7)24-16-27-37(8)25-14-22-34(5)19-11-12-20-35(6)23-15-26-38(9)28-17-29-39(10)31-40(41)30-33(3)4/h11-12,14-20,22-30,40-41H,13,21,31H2,1-10H3/b12-11+,22-14+,23-15+,27-16+,28-17+,34-19+,35-20+,36-24+,37-25+,38-26+,39-29+

InChIKey

AIVAPTUQTJANQX-OTWPAFTASA-N

Compound name

(6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,12,14,16,18,20,22,24,26,30-tridecaen-4-ol

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]+	553.44038	232.7
[M+Na]+	575.42232	248.3
[M-H]-	551.42582	232.7
[M+NH4]+	570.46692	245.1
[M+K]+	591.39626	250.1
[M+H-H2O]+	535.43036	236.0
[M+HCOO]-	597.43130	228.5
[M+CH3COO]-	611.44695	254.9
[M+Na-2H]-	573.40777	226.3
[M]+	552.43255	230.5
[M]-	552.43365	230.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

553.44038

232.7

[M+Na]+

575.42232

248.3

[M-H]-

551.42582

232.7

[M+NH4]+

570.46692

245.1

[M+K]+

591.39626

250.1

[M+H-H2O]+

535.43036

236.0

[M+HCOO]-

597.43130

228.5

[M+CH3COO]-

611.44695

254.9

[M+Na-2H]-

573.40777

226.3

[M]+

552.43255

230.5

[M]-

552.43365

230.5

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

Schembl623617

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe