PubChemLite - Estriol triacetate (C24H30O6)

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)OC(=O)C

InChI

InChI=1S/C24H30O6/c1-13(25)28-17-6-8-18-16(11-17)5-7-20-19(18)9-10-24(4)21(20)12-22(29-14(2)26)23(24)30-15(3)27/h6,8,11,19-23H,5,7,9-10,12H2,1-4H3/t19-,20-,21+,22-,23+,24+/m1/s1

InChIKey

DKZPDNPWKHTWCC-YYTJJFCCSA-N

Compound name

[(8R,9S,13S,14S,16R,17R)-3,17-diacetyloxy-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]+	415.21150	197.9
[M+Na]+	437.19344	205.8
[M+NH4]+	432.23804	205.7
[M+K]+	453.16738	200.9
[M-H]-	413.19694	198.2
[M+Na-2H]-	435.17889	197.3
[M]+	414.20367	198.8
[M]-	414.20477	198.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

415.21150

197.9

[M+Na]+

437.19344

205.8

[M+NH4]+

432.23804

205.7

[M+K]+

453.16738

200.9

[M-H]-

413.19694

198.2

[M+Na-2H]-

435.17889

197.3

[M]+

414.20367

198.8

[M]-

414.20477

198.8

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

Estriol triacetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe