23983-43-9 (C26H40O3)

Structural Information

Molecular Formula

SMILES

CCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CCC4=O)C)C

InChI

InChI=1S/C26H40O3/c1-4-5-6-7-8-24(28)29-19-13-15-25(2)18(17-19)9-10-20-21-11-12-23(27)26(21,3)16-14-22(20)25/h9,19-22H,4-8,10-17H2,1-3H3/t19-,20-,21-,22-,25-,26-/m0/s1

InChIKey

HHENOUDBWKNPAB-BNCSLUSBSA-N

Compound name

[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] heptanoate

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]+	401.305036	204.2
[M+Na]+	423.286978	206.7
[M-H]-	399.290484	207.1
[M+NH4]+	418.331583	223.6
[M+K]+	439.260918	200.8
[M+H-H2O]+	383.295020	196.9
[M+HCOO]-	445.295961	212.1
[M+CH3COO]-	459.311611	226.0
[M+Na-2H]-	421.272426	200.8
[M]+	400.29721142	200.6
[M]-	400.29830858	200.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

401.305036

204.2

[M+Na]+

423.286978

206.7

[M-H]-

399.290484

207.1

[M+NH4]+

418.331583

223.6

[M+K]+

439.260918

200.8

[M+H-H2O]+

383.295020

196.9

[M+HCOO]-

445.295961

212.1

[M+CH3COO]-

459.311611

226.0

[M+Na-2H]-

421.272426

200.8

[M]+

400.29721142

200.6

[M]-

400.29830858

200.6

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

23983-43-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe