PubChemLite - 4-hydroxyestradiol (C18H24O3)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C3C=CC(=C4O)O

InChI

InChI=1S/C18H24O3/c1-18-9-8-11-10-4-6-15(19)17(21)13(10)3-2-12(11)14(18)5-7-16(18)20/h4,6,11-12,14,16,19-21H,2-3,5,7-9H2,1H3/t11-,12-,14+,16+,18+/m1/s1

InChIKey

QOZFCKXEVSGWGS-ZHIYBZGJSA-N

Compound name

(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,4,17-triol

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]+	289.17983	168.2
[M+Na]+	311.16177	174.7
[M-H]-	287.16527	169.8
[M+NH4]+	306.20637	189.0
[M+K]+	327.13571	168.6
[M+H-H2O]+	271.16981	163.1
[M+HCOO]-	333.17075	178.2
[M+CH3COO]-	347.18640	177.7
[M+Na-2H]-	309.14722	169.5
[M]+	288.17200	162.2
[M]-	288.17310	162.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

289.17983

168.2

[M+Na]+

311.16177

174.7

[M-H]-

287.16527

169.8

[M+NH4]+

306.20637

189.0

[M+K]+

327.13571

168.6

[M+H-H2O]+

271.16981

163.1

[M+HCOO]-

333.17075

178.2

[M+CH3COO]-

347.18640

177.7

[M+Na-2H]-

309.14722

169.5

[M]+

288.17200

162.2

[M]-

288.17310

162.2

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

4-hydroxyestradiol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe