Schembl2838470 (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)/C=C/C12C(CC(CC1(O2)C)O)(C)C)/C)/C)/C)C

InChI

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

InChIKey

FGBDAGAJTWEHEF-HNNISBQLSA-N

Compound name

6-[(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]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-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	236.0
[M+Na]+	591.417258	236.9
[M-H]-	567.420764	236.2
[M+NH4]+	586.461863	241.0
[M+K]+	607.391198	228.4
[M+H-H2O]+	551.425300	233.2
[M+HCOO]-	613.426241	239.6
[M+CH3COO]-	627.441891	255.9
[M+Na-2H]-	589.402706	225.8
[M]+	568.42749142	238.7
[M]-	568.42858858	238.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

569.435316

236.0

[M+Na]+

591.417258

236.9

[M-H]-

567.420764

236.2

[M+NH4]+

586.461863

241.0

[M+K]+

607.391198

228.4

[M+H-H2O]+

551.425300

233.2

[M+HCOO]-

613.426241

239.6

[M+CH3COO]-

627.441891

255.9

[M+Na-2H]-

589.402706

225.8

[M]+

568.42749142

238.7

[M]-

568.42858858

238.7

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

Schembl2838470

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe