Yk-11 (C25H34O6)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@]24/C(=C\C(=O)OC)/OC(O4)(C)OC)CCC5=CC(=O)CC[C@H]35

InChI

InChI=1S/C25H34O6/c1-23-11-9-18-17-8-6-16(26)13-15(17)5-7-19(18)20(23)10-12-25(23)21(14-22(27)28-3)30-24(2,29-4)31-25/h13-14,17-20H,5-12H2,1-4H3/b21-14+/t17-,18+,19+,20-,23-,24?,25+/m0/s1

InChIKey

KCQHQCDHFVGNMK-PQUNLUOYSA-N

Compound name

methyl (2E)-2-[(8R,9S,10R,13S,14S,17S)-2'-methoxy-2',13-dimethyl-3-oxospiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,5'-1,3-dioxolane]-4'-ylidene]acetate

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]+	431.242806	202.1
[M+Na]+	453.224748	207.3
[M-H]-	429.228254	209.4
[M+NH4]+	448.269353	221.5
[M+K]+	469.198688	204.6
[M+H-H2O]+	413.232790	197.0
[M+HCOO]-	475.233731	208.3
[M+CH3COO]-	489.249381	210.1
[M+Na-2H]-	451.210196	200.3
[M]+	430.23498142	200.5
[M]-	430.23607858	200.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

431.242806

202.1

[M+Na]+

453.224748

207.3

[M-H]-

429.228254

209.4

[M+NH4]+

448.269353

221.5

[M+K]+

469.198688

204.6

[M+H-H2O]+

413.232790

197.0

[M+HCOO]-

475.233731

208.3

[M+CH3COO]-

489.249381

210.1

[M+Na-2H]-

451.210196

200.3

[M]+

430.23498142

200.5

[M]-

430.23607858

200.5

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

Yk-11

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe