PubChemLite - Schembl2836346 (C40H56O2)

Structural Information

Molecular Formula

SMILES

CC1=C(C(C(C(C1)O)O)(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)/CCC=C(C)C)/C)/C

InChI

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

InChIKey

BPCKQDCXXYKQHY-APUCIYKZSA-N

Compound name

4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaenyl]-3,3,5-trimethylcyclohex-4-ene-1,2-diol

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	243.5
[M+Na]+	591.41726	247.2
[M-H]-	567.42076	232.4
[M+NH4]+	586.46186	241.4
[M+K]+	607.39120	230.5
[M+H-H2O]+	551.42530	238.3
[M+HCOO]-	613.42624	239.8
[M+CH3COO]-	627.44189	256.8
[M+Na-2H]-	589.40271	226.2
[M]+	568.42749	230.8
[M]-	568.42859	230.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

569.43532

243.5

[M+Na]+

591.41726

247.2

[M-H]-

567.42076

232.4

[M+NH4]+

586.46186

241.4

[M+K]+

607.39120

230.5

[M+H-H2O]+

551.42530

238.3

[M+HCOO]-

613.42624

239.8

[M+CH3COO]-

627.44189

256.8

[M+Na-2H]-

589.40271

226.2

[M]+

568.42749

230.8

[M]-

568.42859

230.8

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

Schembl2836346

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe