PubChemLite - Se 28:1/22:1 (C50H88O2)

Structural Information

Molecular Formula

SMILES

CCCCCCCC/C=C/CCCCCCCCCCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCC(C)C(C)C)C)C

InChI

InChI=1S/C50H88O2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-48(51)52-43-34-36-49(6)42(38-43)30-31-44-46-33-32-45(50(46,7)37-35-47(44)49)41(5)29-28-40(4)39(2)3/h15-16,30,39-41,43-47H,8-14,17-29,31-38H2,1-7H3/b16-15+

InChIKey

SVGTUNXQTXZOHW-FOCLMDBBSA-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] (E)-docos-13-enoate

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]+	721.68568	298.9
[M+Na]+	743.66762	300.4
[M+NH4]+	738.71222	305.6
[M+K]+	759.64156	287.0
[M-H]-	719.67112	299.1
[M+Na-2H]-	741.65307	292.9
[M]+	720.67785	299.0
[M]-	720.67895	299.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

721.68568

298.9

[M+Na]+

743.66762

300.4

[M+NH4]+

738.71222

305.6

[M+K]+

759.64156

287.0

[M-H]-

719.67112

299.1

[M+Na-2H]-

741.65307

292.9

[M]+

720.67785

299.0

[M]-

720.67895

299.0

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

Se 28:1/22:1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe