PubChemLite - 6-ketoestriol (C18H22O4)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H]([C@@H]2O)O)CC(=O)C4=C3C=CC(=C4)O

InChI

InChI=1S/C18H22O4/c1-18-5-4-11-10-3-2-9(19)6-13(10)15(20)7-12(11)14(18)8-16(21)17(18)22/h2-3,6,11-12,14,16-17,19,21-22H,4-5,7-8H2,1H3/t11-,12-,14+,16-,17+,18+/m1/s1

InChIKey

PYFIDTBVOMQKDC-XCYHEEQWSA-N

Compound name

(8R,9S,13S,14S,16R,17R)-3,16,17-trihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one

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]+	303.15908	169.6
[M+Na]+	325.14102	177.2
[M-H]-	301.14452	171.6
[M+NH4]+	320.18562	190.0
[M+K]+	341.11496	171.2
[M+H-H2O]+	285.14906	164.9
[M+HCOO]-	347.15000	180.0
[M+CH3COO]-	361.16565	179.4
[M+Na-2H]-	323.12647	170.7
[M]+	302.15125	164.9
[M]-	302.15235	164.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

303.15908

169.6

[M+Na]+

325.14102

177.2

[M-H]-

301.14452

171.6

[M+NH4]+

320.18562

190.0

[M+K]+

341.11496

171.2

[M+H-H2O]+

285.14906

164.9

[M+HCOO]-

347.15000

180.0

[M+CH3COO]-

361.16565

179.4

[M+Na-2H]-

323.12647

170.7

[M]+

302.15125

164.9

[M]-

302.15235

164.9

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

6-ketoestriol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe