PubChemLite - Se 29:2/16:0 (C45H78O2)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)/C=C/C(CC)C(C)C)C)C

InChI

InChI=1S/C45H78O2/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-43(46)47-38-29-31-44(6)37(33-38)25-26-39-41-28-27-40(45(41,7)32-30-42(39)44)35(5)23-24-36(9-2)34(3)4/h23-25,34-36,38-42H,8-22,26-33H2,1-7H3/b24-23+

InChIKey

OHLDETMXEXJUDZ-WCWDXBQESA-N

Compound name

[17-[(E)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 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]+	651.60744	278.8
[M+Na]+	673.58938	281.5
[M+NH4]+	668.63398	286.5
[M+K]+	689.56332	269.1
[M-H]-	649.59288	279.4
[M+Na-2H]-	671.57483	274.1
[M]+	650.59961	279.3
[M]-	650.60071	279.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

651.60744

278.8

[M+Na]+

673.58938

281.5

[M+NH4]+

668.63398

286.5

[M+K]+

689.56332

269.1

[M-H]-

649.59288

279.4

[M+Na-2H]-

671.57483

274.1

[M]+

650.59961

279.3

[M]-

650.60071

279.3

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

Se 29:2/16:0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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