PubChemLite - Schembl2859144 (C40H58O2)

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)/CC/C=C(\C)/CC/C=C(/C)\CO)/C)/C

InChI

InChI=1S/C40H58O2/c1-31(18-12-20-33(3)21-13-22-34(4)23-15-25-36(6)30-41)16-10-11-17-32(2)19-14-24-35(5)26-27-39-37(7)28-38(42)29-40(39,8)9/h10-12,14,16-20,22,24-27,38,41-42H,13,15,21,23,28-30H2,1-9H3/b11-10+,18-12+,19-14+,27-26+,31-16+,32-17+,33-20+,34-22+,35-24+,36-25-

InChIKey

GNAIEVPRRMNTBX-ZXBPWADNSA-N

Compound name

4-[(1E,3E,5E,7E,9E,11E,13E,15E,19E,23Z)-25-hydroxy-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,19,23-decaenyl]-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]+	571.45094	248.2
[M+Na]+	593.43288	247.0
[M-H]-	569.43638	231.3
[M+NH4]+	588.47748	241.0
[M+K]+	609.40682	234.2
[M+H-H2O]+	553.44092	242.3
[M+HCOO]-	615.44186	239.0
[M+CH3COO]-	629.45751	256.8
[M+Na-2H]-	591.41833	231.0
[M]+	570.44311	231.2
[M]-	570.44421	231.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

571.45094

248.2

[M+Na]+

593.43288

247.0

[M-H]-

569.43638

231.3

[M+NH4]+

588.47748

241.0

[M+K]+

609.40682

234.2

[M+H-H2O]+

553.44092

242.3

[M+HCOO]-

615.44186

239.0

[M+CH3COO]-

629.45751

256.8

[M+Na-2H]-

591.41833

231.0

[M]+

570.44311

231.2

[M]-

570.44421

231.2

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

Schembl2859144

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe