Estriol-3-carboxymethyl ether (C20H26O5)

Structural Information

Molecular Formula

SMILES

C[C@]12CCC3C(C1C[C@H]([C@@H]2O)O)CCC4=C3C=CC(=C4)OCC(=O)O

InChI

InChI=1S/C20H26O5/c1-20-7-6-14-13-5-3-12(25-10-18(22)23)8-11(13)2-4-15(14)16(20)9-17(21)19(20)24/h3,5,8,14-17,19,21,24H,2,4,6-7,9-10H2,1H3,(H,22,23)/t14?,15?,16?,17-,19+,20+/m1/s1

InChIKey

SZBWYTRVLQFZGU-NXRPMPOCSA-N

Compound name

2-[[(13S,16R,17R)-16,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]acetic acid

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]+	347.185276	181.2
[M+Na]+	369.167218	186.2
[M-H]-	345.170724	182.3
[M+NH4]+	364.211823	199.1
[M+K]+	385.141158	181.3
[M+H-H2O]+	329.175260	175.9
[M+HCOO]-	391.176201	189.9
[M+CH3COO]-	405.191851	208.4
[M+Na-2H]-	367.152666	181.0
[M]+	346.17745142	177.5
[M]-	346.17854858	177.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

347.185276

181.2

[M+Na]+

369.167218

186.2

[M-H]-

345.170724

182.3

[M+NH4]+

364.211823

199.1

[M+K]+

385.141158

181.3

[M+H-H2O]+

329.175260

175.9

[M+HCOO]-

391.176201

189.9

[M+CH3COO]-

405.191851

208.4

[M+Na-2H]-

367.152666

181.0

[M]+

346.17745142

177.5

[M]-

346.17854858

177.5

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

Estriol-3-carboxymethyl ether

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe