PubChemLite - 61786-04-7 (C22H26O4)

Structural Information

Molecular Formula

SMILES

CC(=O)O[C@@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CCC4=C3C=CC(=C4)OC(=O)C)C

InChI

InChI=1S/C22H26O4/c1-13(23)25-16-5-7-17-15(12-16)4-6-19-18(17)10-11-22(3)20(19)8-9-21(22)26-14(2)24/h5-7,12,18,20-21H,4,8-11H2,1-3H3/t18-,20+,21-,22+/m1/s1

InChIKey

ZAGLOMJROUNZHS-ZDFPQIBNSA-N

Compound name

[(9S,13S,14S,17R)-3-acetyloxy-13-methyl-6,9,11,12,14,15,16,17-octahydrocyclopenta[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]+	355.19038	185.8
[M+Na]+	377.17232	191.6
[M-H]-	353.17582	190.9
[M+NH4]+	372.21692	205.4
[M+K]+	393.14626	187.5
[M+H-H2O]+	337.18036	179.1
[M+HCOO]-	399.18130	198.9
[M+CH3COO]-	413.19695	215.9
[M+Na-2H]-	375.15777	185.6
[M]+	354.18255	185.9
[M]-	354.18365	185.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

355.19038

185.8

[M+Na]+

377.17232

191.6

[M-H]-

353.17582

190.9

[M+NH4]+

372.21692

205.4

[M+K]+

393.14626

187.5

[M+H-H2O]+

337.18036

179.1

[M+HCOO]-

399.18130

198.9

[M+CH3COO]-

413.19695

215.9

[M+Na-2H]-

375.15777

185.6

[M]+

354.18255

185.9

[M]-

354.18365

185.9

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

61786-04-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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