PubChemLite - Estriol acetate benzoate (C29H32O6)

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)C5=CC=CC=C5

InChI

InChI=1S/C29H32O6/c1-17(30)33-26-16-25-24-11-9-20-15-21(35-28(32)19-7-5-4-6-8-19)10-12-22(20)23(24)13-14-29(25,3)27(26)34-18(2)31/h4-8,10,12,15,23-27H,9,11,13-14,16H2,1-3H3/t23-,24-,25+,26-,27+,29+/m1/s1

InChIKey

VQHGRIUWSVCJPX-HSZAMCLRSA-N

Compound name

[(8R,9S,13S,14S,16R,17R)-16,17-diacetyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate

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]+	477.22716	215.7
[M+Na]+	499.20910	218.5
[M-H]-	475.21260	222.8
[M+NH4]+	494.25370	229.1
[M+K]+	515.18304	215.0
[M+H-H2O]+	459.21714	206.9
[M+HCOO]-	521.21808	225.3
[M+CH3COO]-	535.23373	238.1
[M+Na-2H]-	497.19455	211.8
[M]+	476.21933	215.8
[M]-	476.22043	215.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

477.22716

215.7

[M+Na]+

499.20910

218.5

[M-H]-

475.21260

222.8

[M+NH4]+

494.25370

229.1

[M+K]+

515.18304

215.0

[M+H-H2O]+

459.21714

206.9

[M+HCOO]-

521.21808

225.3

[M+CH3COO]-

535.23373

238.1

[M+Na-2H]-

497.19455

211.8

[M]+

476.21933

215.8

[M]-

476.22043

215.8

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

Estriol acetate benzoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe