PubChemLite - 192569-17-8 (C22H28O4)

Structural Information

Molecular Formula

SMILES

C[C@]12CCC(=O)C=C1C=C[C@@H]3[C@@H]2[C@@H](C[C@]4([C@H]3CC[C@@]45CCC(=O)O5)C)O

InChI

InChI=1S/C22H28O4/c1-20-8-5-14(23)11-13(20)3-4-15-16-6-9-22(10-7-18(25)26-22)21(16,2)12-17(24)19(15)20/h3-4,11,15-17,19,24H,5-10,12H2,1-2H3/t15-,16-,17+,19+,20-,21-,22+/m0/s1

InChIKey

RJTDWMKVQUPGSY-NYTLBARGSA-N

Compound name

(8S,9S,10R,11R,13S,14S,17R)-11-hydroxy-10,13-dimethylspiro[2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-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]+	357.20604	185.8
[M+Na]+	379.18798	193.3
[M-H]-	355.19148	192.4
[M+NH4]+	374.23258	209.3
[M+K]+	395.16192	187.7
[M+H-H2O]+	339.19602	180.2
[M+HCOO]-	401.19696	194.6
[M+CH3COO]-	415.21261	195.3
[M+Na-2H]-	377.17343	185.6
[M]+	356.19821	180.9
[M]-	356.19931	180.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

357.20604

185.8

[M+Na]+

379.18798

193.3

[M-H]-

355.19148

192.4

[M+NH4]+

374.23258

209.3

[M+K]+

395.16192

187.7

[M+H-H2O]+

339.19602

180.2

[M+HCOO]-

401.19696

194.6

[M+CH3COO]-

415.21261

195.3

[M+Na-2H]-

377.17343

185.6

[M]+

356.19821

180.9

[M]-

356.19931

180.9

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

192569-17-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe