PubChemLite - Schembl2841058 (C40H56O2)

Structural Information

Molecular Formula

SMILES

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

InChI

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

InChIKey

FOKMRTGUQDOQKW-OJCGDWOOSA-N

Compound name

4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-22-hydroxy-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaenyl]-3,5,5-trimethylcyclohex-3-en-1-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]+	569.43532	231.8
[M+Na]+	591.41726	245.4
[M-H]-	567.42076	230.9
[M+NH4]+	586.46186	240.2
[M+K]+	607.39120	231.1
[M+H-H2O]+	551.42530	239.4
[M+HCOO]-	613.42624	234.8
[M+CH3COO]-	627.44189	256.3
[M+Na-2H]-	589.40271	226.7
[M]+	568.42749	228.4
[M]-	568.42859	228.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

569.43532

231.8

[M+Na]+

591.41726

245.4

[M-H]-

567.42076

230.9

[M+NH4]+

586.46186

240.2

[M+K]+

607.39120

231.1

[M+H-H2O]+

551.42530

239.4

[M+HCOO]-

613.42624

234.8

[M+CH3COO]-

627.44189

256.3

[M+Na-2H]-

589.40271

226.7

[M]+

568.42749

228.4

[M]-

568.42859

228.4

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

Schembl2841058

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe