PubChemLite - 2-methoxyestradiol-17beta 3-sulfate (C19H26O6S)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC(=C(C=C34)OC)OS(=O)(=O)O

InChI

InChI=1S/C19H26O6S/c1-19-8-7-12-13(15(19)5-6-18(19)20)4-3-11-9-17(25-26(21,22)23)16(24-2)10-14(11)12/h9-10,12-13,15,18,20H,3-8H2,1-2H3,(H,21,22,23)/t12-,13+,15-,18-,19-/m0/s1

InChIKey

HKVMUVAMCRTTDB-SSTWWWIQSA-N

Compound name

[(8R,9S,13S,14S,17S)-17-hydroxy-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate

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]+	383.15230	185.5
[M+Na]+	405.13424	191.6
[M-H]-	381.13774	187.7
[M+NH4]+	400.17884	203.3
[M+K]+	421.10818	188.0
[M+H-H2O]+	365.14228	181.6
[M+HCOO]-	427.14322	191.2
[M+CH3COO]-	441.15887	212.5
[M+Na-2H]-	403.11969	188.6
[M]+	382.14447	187.5
[M]-	382.14557	187.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

383.15230

185.5

[M+Na]+

405.13424

191.6

[M-H]-

381.13774

187.7

[M+NH4]+

400.17884

203.3

[M+K]+

421.10818

188.0

[M+H-H2O]+

365.14228

181.6

[M+HCOO]-

427.14322

191.2

[M+CH3COO]-

441.15887

212.5

[M+Na-2H]-

403.11969

188.6

[M]+

382.14447

187.5

[M]-

382.14557

187.5

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

2-methoxyestradiol-17beta 3-sulfate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe