16463-74-4 (C23H32O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C23H32O6/c1-13(25)29-23(19(28)12-24)9-7-17-16-5-4-14-10-15(26)6-8-21(14,2)20(16)18(27)11-22(17,23)3/h10,16-18,20,24,27H,4-9,11-12H2,1-3H3/t16-,17-,18-,20+,21-,22-,23-/m0/s1

InChIKey

HDEDWNHZBWFQCB-JZYPGELDSA-N

Compound name

[(8S,9S,10R,11S,13S,14S,17R)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate

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]+	405.227156	196.2
[M+Na]+	427.209098	200.8
[M-H]-	403.212604	197.6
[M+NH4]+	422.253703	216.0
[M+K]+	443.183038	196.7
[M+H-H2O]+	387.217140	191.7
[M+HCOO]-	449.218081	201.6
[M+CH3COO]-	463.233731	220.8
[M+Na-2H]-	425.194546	195.0
[M]+	404.21933142	192.8
[M]-	404.22042858	192.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

405.227156

196.2

[M+Na]+

427.209098

200.8

[M-H]-

403.212604

197.6

[M+NH4]+

422.253703

216.0

[M+K]+

443.183038

196.7

[M+H-H2O]+

387.217140

191.7

[M+HCOO]-

449.218081

201.6

[M+CH3COO]-

463.233731

220.8

[M+Na-2H]-

425.194546

195.0

[M]+

404.21933142

192.8

[M]-

404.22042858

192.8

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

16463-74-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe