PubChemLite - 24-methylene-cycloartanol palmitate (C47H82O2)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@]23C[C@]24CC[C@@]5([C@H](CC[C@]5([C@@H]4CC[C@H]3C1(C)C)C)[C@H](C)CCC(=C)C(C)C)C

InChI

InChI=1S/C47H82O2/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-42(48)49-41-29-31-46-34-47(46)33-32-44(8)38(37(5)25-24-36(4)35(2)3)28-30-45(44,9)40(47)27-26-39(46)43(41,6)7/h35,37-41H,4,10-34H2,1-3,5-9H3/t37-,38-,39+,40+,41+,44-,45+,46-,47+/m1/s1

InChIKey

DSWGTWGCIOOKRQ-ULBDXNRZSA-N

Compound name

[(1S,3R,6S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] hexadecanoate

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]+	679.63878	267.6
[M+Na]+	701.62072	264.0
[M-H]-	677.62422	268.2
[M+NH4]+	696.66532	276.0
[M+K]+	717.59466	259.0
[M+H-H2O]+	661.62876	261.5
[M+HCOO]-	723.62970	262.1
[M+CH3COO]-	737.64535	281.5
[M+Na-2H]-	699.60617	255.2
[M]+	678.63095	271.1
[M]-	678.63205	271.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

679.63878

267.6

[M+Na]+

701.62072

264.0

[M-H]-

677.62422

268.2

[M+NH4]+

696.66532

276.0

[M+K]+

717.59466

259.0

[M+H-H2O]+

661.62876

261.5

[M+HCOO]-

723.62970

262.1

[M+CH3COO]-

737.64535

281.5

[M+Na-2H]-

699.60617

255.2

[M]+

678.63095

271.1

[M]-

678.63205

271.1

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

24-methylene-cycloartanol palmitate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe