PubChemLite - Prednylidene (C22H28O5)

Structural Information

Molecular Formula

SMILES

C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC(=C)[C@@]2(C(=O)CO)O)CCC4=CC(=O)C=C[C@]34C)O

InChI

InChI=1S/C22H28O5/c1-12-8-16-15-5-4-13-9-14(24)6-7-20(13,2)19(15)17(25)10-21(16,3)22(12,27)18(26)11-23/h6-7,9,15-17,19,23,25,27H,1,4-5,8,10-11H2,2-3H3/t15-,16-,17-,19+,20-,21-,22-/m0/s1

InChIKey

WSVOMANDJDYYEY-CWNVBEKCSA-N

Compound name

(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-16-methylidene-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-one

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]+	373.20094	188.2
[M+Na]+	395.18288	195.3
[M-H]-	371.18638	189.4
[M+NH4]+	390.22748	209.2
[M+K]+	411.15682	189.1
[M+H-H2O]+	355.19092	184.0
[M+HCOO]-	417.19186	194.8
[M+CH3COO]-	431.20751	214.2
[M+Na-2H]-	393.16833	188.2
[M]+	372.19311	183.9
[M]-	372.19421	183.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

373.20094

188.2

[M+Na]+

395.18288

195.3

[M-H]-

371.18638

189.4

[M+NH4]+

390.22748

209.2

[M+K]+

411.15682

189.1

[M+H-H2O]+

355.19092

184.0

[M+HCOO]-

417.19186

194.8

[M+CH3COO]-

431.20751

214.2

[M+Na-2H]-

393.16833

188.2

[M]+

372.19311

183.9

[M]-

372.19421

183.9

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

Prednylidene

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe