Deltamedrane (C22H30O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C22H30O4/c1-12-9-15-16-6-8-22(26,13(2)23)21(16,4)11-18(25)19(15)20(3)7-5-14(24)10-17(12)20/h5,7,10,12,15-16,18-19,25-26H,6,8-9,11H2,1-4H3/t12-,15-,16-,18-,19+,20-,21-,22-/m0/s1

InChIKey

UWMKPWKZGHRUQC-RSWUNGFYSA-N

Compound name

(6S,8S,9S,10R,11S,13S,14S,17R)-17-acetyl-11,17-dihydroxy-6,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[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]+	359.221696	185.8
[M+Na]+	381.203638	193.3
[M-H]-	357.207144	188.5
[M+NH4]+	376.248243	208.3
[M+K]+	397.177578	187.6
[M+H-H2O]+	341.211680	181.2
[M+HCOO]-	403.212621	193.7
[M+CH3COO]-	417.228271	214.6
[M+Na-2H]-	379.189086	185.7
[M]+	358.21387142	182.3
[M]-	358.21496858	182.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

359.221696

185.8

[M+Na]+

381.203638

193.3

[M-H]-

357.207144

188.5

[M+NH4]+

376.248243

208.3

[M+K]+

397.177578

187.6

[M+H-H2O]+

341.211680

181.2

[M+HCOO]-

403.212621

193.7

[M+CH3COO]-

417.228271

214.6

[M+Na-2H]-

379.189086

185.7

[M]+

358.21387142

182.3

[M]-

358.21496858

182.3

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

Deltamedrane

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe