600-93-1 (C21H28O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-15,17-18,22,25-26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,17-,18+,19-,20-,21-/m0/s1

InChIKey

UMAIDVARGWSZLM-VDUMFTQRSA-N

Compound name

(8S,9S,10R,13S,14S,17R)-17-[(1S)-1,2-dihydroxyethyl]-17-hydroxy-10,13-dimethyl-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]+	361.200936	186.3
[M+Na]+	383.182878	192.8
[M-H]-	359.186384	187.4
[M+NH4]+	378.227483	207.6
[M+K]+	399.156818	187.2
[M+H-H2O]+	343.190920	181.8
[M+HCOO]-	405.191861	193.2
[M+CH3COO]-	419.207511	210.6
[M+Na-2H]-	381.168326	187.2
[M]+	360.19311142	182.0
[M]-	360.19420858	182.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

361.200936

186.3

[M+Na]+

383.182878

192.8

[M-H]-

359.186384

187.4

[M+NH4]+

378.227483

207.6

[M+K]+

399.156818

187.2

[M+H-H2O]+

343.190920

181.8

[M+HCOO]-

405.191861

193.2

[M+CH3COO]-

419.207511

210.6

[M+Na-2H]-

381.168326

187.2

[M]+

360.19311142

182.0

[M]-

360.19420858

182.0

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

600-93-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe