Pregna-1,4-dien-21-al, 11,17-dihydroxy-3,20-dioxo-, (8x,9x,10x,13x,14x)- (C21H26O5)

Structural Information

Molecular Formula

SMILES

CC12CC(C3C(C1CC[C@@]2(C(=O)C=O)O)CCC4=CC(=O)C=CC34C)O

InChI

InChI=1S/C21H26O5/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/h5,7,9,11,14-16,18,24,26H,3-4,6,8,10H2,1-2H3/t14?,15?,16?,18?,19?,20?,21-/m0/s1

InChIKey

OKNNTPJBKBRSIB-OXPLYMOZSA-N

Compound name

2-[(17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoacetaldehyde

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]+	359.185276	184.2
[M+Na]+	381.167218	191.3
[M-H]-	357.170724	186.7
[M+NH4]+	376.211823	206.2
[M+K]+	397.141158	185.9
[M+H-H2O]+	341.175260	179.4
[M+HCOO]-	403.176201	192.8
[M+CH3COO]-	417.191851	212.0
[M+Na-2H]-	379.152666	185.5
[M]+	358.17745142	180.8
[M]-	358.17854858	180.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

359.185276

184.2

[M+Na]+

381.167218

191.3

[M-H]-

357.170724

186.7

[M+NH4]+

376.211823

206.2

[M+K]+

397.141158

185.9

[M+H-H2O]+

341.175260

179.4

[M+HCOO]-

403.176201

192.8

[M+CH3COO]-

417.191851

212.0

[M+Na-2H]-

379.152666

185.5

[M]+

358.17745142

180.8

[M]-

358.17854858

180.8

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

Pregna-1,4-dien-21-al, 11,17-dihydroxy-3,20-dioxo-, (8x,9x,10x,13x,14x)-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe