Campest-4-en-3,6-dione (C28H44O2)

Structural Information

Molecular Formula

SMILES

C[C@H](CC[C@@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC(=O)C4=CC(=O)CC[C@]34C)C

InChI

InChI=1S/C28H44O2/c1-17(2)18(3)7-8-19(4)22-9-10-23-21-16-26(30)25-15-20(29)11-13-28(25,6)24(21)12-14-27(22,23)5/h15,17-19,21-24H,7-14,16H2,1-6H3/t18-,19-,21+,22-,23+,24+,27-,28-/m1/s1

InChIKey

HYALICAWDSDCPS-XRZCKZFASA-N

Compound name

(8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,6-dione

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]+	413.341416	207.9
[M+Na]+	435.323358	209.9
[M-H]-	411.326864	210.8
[M+NH4]+	430.367963	226.9
[M+K]+	451.297298	204.1
[M+H-H2O]+	395.331400	201.6
[M+HCOO]-	457.332341	212.8
[M+CH3COO]-	471.347991	233.4
[M+Na-2H]-	433.308806	200.6
[M]+	412.33359142	202.7
[M]-	412.33468858	202.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

413.341416

207.9

[M+Na]+

435.323358

209.9

[M-H]-

411.326864

210.8

[M+NH4]+

430.367963

226.9

[M+K]+

451.297298

204.1

[M+H-H2O]+

395.331400

201.6

[M+HCOO]-

457.332341

212.8

[M+CH3COO]-

471.347991

233.4

[M+Na-2H]-

433.308806

200.6

[M]+

412.33359142

202.7

[M]-

412.33468858

202.7

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

Campest-4-en-3,6-dione

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe