PubChemLite - Se 28:1/18:0 (C46H82O2)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCC(C)C(C)C)C)C

InChI

InChI=1S/C46H82O2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-44(47)48-39-30-32-45(6)38(34-39)26-27-40-42-29-28-41(46(42,7)33-31-43(40)45)37(5)25-24-36(4)35(2)3/h26,35-37,39-43H,8-25,27-34H2,1-7H3

InChIKey

MUHWUERCGJWBKA-UHFFFAOYSA-N

Compound name

[17-(5,6-dimethylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] octadecanoate

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]+	667.63878	283.8
[M+Na]+	689.62072	286.1
[M+NH4]+	684.66532	291.5
[M+K]+	705.59466	273.7
[M-H]-	665.62422	284.5
[M+Na-2H]-	687.60617	278.9
[M]+	666.63095	284.3
[M]-	666.63205	284.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

667.63878

283.8

[M+Na]+

689.62072

286.1

[M+NH4]+

684.66532

291.5

[M+K]+

705.59466

273.7

[M-H]-

665.62422

284.5

[M+Na-2H]-

687.60617

278.9

[M]+

666.63095

284.3

[M]-

666.63205

284.3

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

Se 28:1/18:0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe