Schembl30946725 (C42H70O7)

Structural Information

Molecular Formula

SMILES

CCCC1=CC(=C(O1)CCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCC2=C(C(=C(O2)CCC)C)C)C

InChI

InChI=1S/C42H70O7/c1-6-24-36-30-33(3)38(47-36)26-20-16-12-8-11-15-19-23-29-42(45)48-37(31-43)32-46-41(44)28-22-18-14-10-9-13-17-21-27-40-35(5)34(4)39(49-40)25-7-2/h30,37,43H,6-29,31-32H2,1-5H3/t37-/m0/s1

InChIKey

PTWHNJRPEBLMDS-QNGWXLTQSA-N

Compound name

[(2S)-1-[11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoyloxy]-3-hydroxypropan-2-yl] 11-(3-methyl-5-propylfuran-2-yl)undecanoate

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]+	687.519426	289.8
[M+Na]+	709.501368	287.6
[M-H]-	685.504874	253.3
[M+NH4]+	704.545973	268.9
[M+K]+	725.475308	283.8
[M+H-H2O]+	669.509410	280.6
[M+HCOO]-	731.510351	277.2
[M+CH3COO]-	745.526001	279.3
[M+Na-2H]-	707.486816	274.7
[M]+	686.51160142	264.1
[M]-	686.51269858	264.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

687.519426

289.8

[M+Na]+

709.501368

287.6

[M-H]-

685.504874

253.3

[M+NH4]+

704.545973

268.9

[M+K]+

725.475308

283.8

[M+H-H2O]+

669.509410

280.6

[M+HCOO]-

731.510351

277.2

[M+CH3COO]-

745.526001

279.3

[M+Na-2H]-

707.486816

274.7

[M]+

686.51160142

264.1

[M]-

686.51269858

264.1

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

Schembl30946725

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe