29430-22-6 (C27H42O3)

Structural Information

Molecular Formula

SMILES

CCCCCCCC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C

InChI

InChI=1S/C27H42O3/c1-4-5-6-7-8-9-25(29)30-24-13-12-22-21-11-10-19-18-20(28)14-16-26(19,2)23(21)15-17-27(22,24)3/h18,21-24H,4-17H2,1-3H3/t21-,22-,23-,24-,26-,27-/m0/s1

InChIKey

KCQOWSKVHVGCCF-ZLQWOROUSA-N

Compound name

[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] octanoate

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]+	415.320676	208.6
[M+Na]+	437.302618	210.6
[M-H]-	413.306124	211.3
[M+NH4]+	432.347223	227.4
[M+K]+	453.276558	204.5
[M+H-H2O]+	397.310660	201.1
[M+HCOO]-	459.311601	216.1
[M+CH3COO]-	473.327251	228.9
[M+Na-2H]-	435.288066	204.6
[M]+	414.31285142	205.3
[M]-	414.31394858	205.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

415.320676

208.6

[M+Na]+

437.302618

210.6

[M-H]-

413.306124

211.3

[M+NH4]+

432.347223

227.4

[M+K]+

453.276558

204.5

[M+H-H2O]+

397.310660

201.1

[M+HCOO]-

459.311601

216.1

[M+CH3COO]-

473.327251

228.9

[M+Na-2H]-

435.288066

204.6

[M]+

414.31285142

205.3

[M]-

414.31394858

205.3

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

29430-22-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe