Ns00133392 (C19H26O5)

Structural Information

Molecular Formula

SMILES

C[C@]12CC([C@]3([C@H]([C@@H]1CCC2=O)CCC4=CC(=O)CC([C@@]43C)O)O)O

InChI

InChI=1S/C19H26O5/c1-17-9-16(23)19(24)13(12(17)5-6-14(17)21)4-3-10-7-11(20)8-15(22)18(10,19)2/h7,12-13,15-16,22-24H,3-6,8-9H2,1-2H3/t12-,13-,15?,16?,17-,18+,19-/m0/s1

InChIKey

GEIBLNHAHRHKOK-HKITWSHVSA-N

Compound name

(8S,9R,10R,13S,14S)-1,9,11-trihydroxy-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-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]+	335.185276	178.2
[M+Na]+	357.167218	185.8
[M-H]-	333.170724	179.6
[M+NH4]+	352.211823	200.9
[M+K]+	373.141158	180.1
[M+H-H2O]+	317.175260	174.1
[M+HCOO]-	379.176201	185.3
[M+CH3COO]-	393.191851	205.6
[M+Na-2H]-	355.152666	179.8
[M]+	334.17745142	172.8
[M]-	334.17854858	172.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

335.185276

178.2

[M+Na]+

357.167218

185.8

[M-H]-

333.170724

179.6

[M+NH4]+

352.211823

200.9

[M+K]+

373.141158

180.1

[M+H-H2O]+

317.175260

174.1

[M+HCOO]-

379.176201

185.3

[M+CH3COO]-

393.191851

205.6

[M+Na-2H]-

355.152666

179.8

[M]+

334.17745142

172.8

[M]-

334.17854858

172.8

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

Ns00133392

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe