91523-05-6 (C22H28O5)

Structural Information

Molecular Formula

SMILES

C[C@H]1C[C@H]2[C@@H]3CC[C@@]([C@]3(CC(=O)[C@@H]2[C@@]4(C1=CC(=O)C=C4)C)C)(C(=O)CO)O

InChI

InChI=1S/C22H28O5/c1-12-8-14-15-5-7-22(27,18(26)11-23)21(15,3)10-17(25)19(14)20(2)6-4-13(24)9-16(12)20/h4,6,9,12,14-15,19,23,27H,5,7-8,10-11H2,1-3H3/t12-,14-,15-,19+,20-,21-,22-/m0/s1

InChIKey

SVYCRJXQZUCUND-PQXSVQADSA-N

Compound name

(6S,8S,9S,10R,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-6,10,13-trimethyl-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-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]+	373.200936	187.2
[M+Na]+	395.182878	194.7
[M-H]-	371.186384	189.7
[M+NH4]+	390.227483	208.9
[M+K]+	411.156818	189.2
[M+H-H2O]+	355.190920	182.6
[M+HCOO]-	417.191861	195.4
[M+CH3COO]-	431.207511	216.2
[M+Na-2H]-	393.168326	187.6
[M]+	372.19311142	184.5
[M]-	372.19420858	184.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

373.200936

187.2

[M+Na]+

395.182878

194.7

[M-H]-

371.186384

189.7

[M+NH4]+

390.227483

208.9

[M+K]+

411.156818

189.2

[M+H-H2O]+

355.190920

182.6

[M+HCOO]-

417.191861

195.4

[M+CH3COO]-

431.207511

216.2

[M+Na-2H]-

393.168326

187.6

[M]+

372.19311142

184.5

[M]-

372.19420858

184.5

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

91523-05-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe