Schembl2837923 (C40H56O2)

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)/C1C=C2C(CC(CC2(O1)C)O)(C)C)/C)/C)/C)C

InChI

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

InChIKey

XUVZSAFURDVSTH-VPXJSWGOSA-N

Compound name

4,4,7a-trimethyl-2-[(2E,4E,6E,8E,10E,12E,14E,16E,18E)-6,11,15,19,23-pentamethyltetracosa-2,4,6,8,10,12,14,16,18,22-decaen-2-yl]-2,5,6,7-tetrahydro-1-benzofuran-6-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]+	569.435316	249.5
[M+Na]+	591.417258	248.5
[M-H]-	567.420764	248.8
[M+NH4]+	586.461863	258.5
[M+K]+	607.391198	238.3
[M+H-H2O]+	551.425300	245.2
[M+HCOO]-	613.426241	253.8
[M+CH3COO]-	627.441891	256.8
[M+Na-2H]-	589.402706	234.6
[M]+	568.42749142	247.4
[M]-	568.42858858	247.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

569.435316

249.5

[M+Na]+

591.417258

248.5

[M-H]-

567.420764

248.8

[M+NH4]+

586.461863

258.5

[M+K]+

607.391198

238.3

[M+H-H2O]+

551.425300

245.2

[M+HCOO]-

613.426241

253.8

[M+CH3COO]-

627.441891

256.8

[M+Na-2H]-

589.402706

234.6

[M]+

568.42749142

247.4

[M]-

568.42858858

247.4

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

Schembl2837923

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe