Ns00116991 (C25H36O6)

Structural Information

Molecular Formula

SMILES

CCCC(O)OC1CC2C3CCC4=CC(=O)C=CC4(C3C(CC2(C1C(=O)CO)C)O)C

InChI

InChI=1S/C25H36O6/c1-4-5-21(30)31-20-11-17-16-7-6-14-10-15(27)8-9-24(14,2)22(16)18(28)12-25(17,3)23(20)19(29)13-26/h8-10,16-18,20-23,26,28,30H,4-7,11-13H2,1-3H3

InChIKey

AHBITDWKGYOVSC-UHFFFAOYSA-N

Compound name

11-hydroxy-17-(2-hydroxyacetyl)-16-(1-hydroxybutoxy)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[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]+	433.258476	205.0
[M+Na]+	455.240418	208.5
[M-H]-	431.243924	205.0
[M+NH4]+	450.285023	221.3
[M+K]+	471.214358	203.8
[M+H-H2O]+	415.248460	200.3
[M+HCOO]-	477.249401	209.5
[M+CH3COO]-	491.265051	227.0
[M+Na-2H]-	453.225866	201.5
[M]+	432.25065142	202.6
[M]-	432.25174858	202.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

433.258476

205.0

[M+Na]+

455.240418

208.5

[M-H]-

431.243924

205.0

[M+NH4]+

450.285023

221.3

[M+K]+

471.214358

203.8

[M+H-H2O]+

415.248460

200.3

[M+HCOO]-

477.249401

209.5

[M+CH3COO]-

491.265051

227.0

[M+Na-2H]-

453.225866

201.5

[M]+

432.25065142

202.6

[M]-

432.25174858

202.6

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

Ns00116991

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe