PubChemLite - Estriol 16,17-diacetate (C22H28O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C22H28O5/c1-12(23)26-20-11-19-18-6-4-14-10-15(25)5-7-16(14)17(18)8-9-22(19,3)21(20)27-13(2)24/h5,7,10,17-21,25H,4,6,8-9,11H2,1-3H3/t17-,18-,19+,20-,21+,22+/m1/s1

InChIKey

OSRHRAOBVGHGFZ-BTOHRNCKSA-N

Compound name

[(8R,9S,13S,14S,16R,17R)-17-acetyloxy-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-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]+	373.20094	189.0
[M+Na]+	395.18288	194.0
[M-H]-	371.18638	192.5
[M+NH4]+	390.22748	207.2
[M+K]+	411.15682	190.1
[M+H-H2O]+	355.19092	183.1
[M+HCOO]-	417.19186	199.1
[M+CH3COO]-	431.20751	217.6
[M+Na-2H]-	393.16833	187.3
[M]+	372.19311	187.9
[M]-	372.19421	187.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

373.20094

189.0

[M+Na]+

395.18288

194.0

[M-H]-

371.18638

192.5

[M+NH4]+

390.22748

207.2

[M+K]+

411.15682

190.1

[M+H-H2O]+

355.19092

183.1

[M+HCOO]-

417.19186

199.1

[M+CH3COO]-

431.20751

217.6

[M+Na-2H]-

393.16833

187.3

[M]+

372.19311

187.9

[M]-

372.19421

187.9

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

Estriol 16,17-diacetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe