Schembl2835436 (C40H54O2)

Structural Information

Molecular Formula

SMILES

CC1=C(C(C(CC1)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)/C=C/C2C(O2)(C)C)/C)/C

InChI

InChI=1S/C40H54O2/c1-30(18-13-20-32(3)21-15-23-34(5)25-29-38-40(9,10)42-38)16-11-12-17-31(2)19-14-22-33(4)24-27-36-35(6)26-28-37(41)39(36,7)8/h11-25,27,29,37-38,41H,26,28H2,1-10H3/b12-11+,18-13+,19-14+,21-15+,27-24+,29-25+,30-16+,31-17+,32-20+,33-22+,34-23+

InChIKey

OMKOWCZOYTTYAI-OWPBGTIHSA-N

Compound name

3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-22-(3,3-dimethyloxiran-2-yl)-3,7,12,16,20-pentamethyldocosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]-2,2,4-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]+	567.419626	232.3
[M+Na]+	589.401568	234.3
[M-H]-	565.405074	235.7
[M+NH4]+	584.446173	235.1
[M+K]+	605.375508	224.7
[M+H-H2O]+	549.409610	227.8
[M+HCOO]-	611.410551	239.3
[M+CH3COO]-	625.426201	256.7
[M+Na-2H]-	587.387016	220.5
[M]+	566.41180142	234.9
[M]-	566.41289858	234.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

567.419626

232.3

[M+Na]+

589.401568

234.3

[M-H]-

565.405074

235.7

[M+NH4]+

584.446173

235.1

[M+K]+

605.375508

224.7

[M+H-H2O]+

549.409610

227.8

[M+HCOO]-

611.410551

239.3

[M+CH3COO]-

625.426201

256.7

[M+Na-2H]-

587.387016

220.5

[M]+

566.41180142

234.9

[M]-

566.41289858

234.9

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

Schembl2835436

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe