Einecs 222-525-6 (C25H36O6)

Structural Information

Molecular Formula

SMILES

CC(=O)OCC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)C)C)C)O

InChI

InChI=1S/C25H36O6/c1-15(26)30-14-22(28)25(29)12-9-21-19-6-5-17-13-18(31-16(2)27)7-10-23(17,3)20(19)8-11-24(21,25)4/h5,18-21,29H,6-14H2,1-4H3/t18-,19+,20-,21-,23-,24-,25-/m0/s1

InChIKey

OTNAVSJAMNLXPF-BSXCMTNWSA-N

Compound name

[2-[(3S,8R,9S,10R,13S,14S,17R)-3-acetyloxy-17-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 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]+	433.258476	205.1
[M+Na]+	455.240418	208.0
[M-H]-	431.243924	207.0
[M+NH4]+	450.285023	224.0
[M+K]+	471.214358	204.8
[M+H-H2O]+	415.248460	199.9
[M+HCOO]-	477.249401	210.3
[M+CH3COO]-	491.265051	227.6
[M+Na-2H]-	453.225866	202.6
[M]+	432.25065142	202.8
[M]-	432.25174858	202.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

433.258476

205.1

[M+Na]+

455.240418

208.0

[M-H]-

431.243924

207.0

[M+NH4]+

450.285023

224.0

[M+K]+

471.214358

204.8

[M+H-H2O]+

415.248460

199.9

[M+HCOO]-

477.249401

210.3

[M+CH3COO]-

491.265051

227.6

[M+Na-2H]-

453.225866

202.6

[M]+

432.25065142

202.8

[M]-

432.25174858

202.8

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

Einecs 222-525-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe