PubChemLite - 2-methoxyestrone 3-sulfate (C19H24O6S)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@@H]3[C@H]([C@H]1CCC2=O)CCC4=CC(=C(C=C34)OC)OS(=O)(=O)O

InChI

InChI=1S/C19H24O6S/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/h9-10,12-13,15H,3-8H2,1-2H3,(H,21,22,23)/t12-,13-,15-,19+/m1/s1

InChIKey

SCVLBAOQZXPGMZ-XXZHDZSNSA-N

Compound name

[(8R,9R,13S,14R)-2-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[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]+	381.13664	185.0
[M+Na]+	403.11858	191.8
[M-H]-	379.12208	188.5
[M+NH4]+	398.16318	203.4
[M+K]+	419.09252	188.2
[M+H-H2O]+	363.12662	180.7
[M+HCOO]-	425.12756	192.3
[M+CH3COO]-	439.14321	213.9
[M+Na-2H]-	401.10403	188.2
[M]+	380.12881	187.9
[M]-	380.12991	187.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

381.13664

185.0

[M+Na]+

403.11858

191.8

[M-H]-

379.12208

188.5

[M+NH4]+

398.16318

203.4

[M+K]+

419.09252

188.2

[M+H-H2O]+

363.12662

180.7

[M+HCOO]-

425.12756

192.3

[M+CH3COO]-

439.14321

213.9

[M+Na-2H]-

401.10403

188.2

[M]+

380.12881

187.9

[M]-

380.12991

187.9

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

2-methoxyestrone 3-sulfate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe