PubChemLite - Estradiol alone (C19H24O4)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C3C(C(=O)C(=C4)O)C=O

InChI

InChI=1S/C19H24O4/c1-19-7-6-12-11(14(19)4-5-16(19)22)3-2-10-8-15(21)18(23)13(9-20)17(10)12/h8-9,11-14,16,21-22H,2-7H2,1H3/t11-,12+,13?,14+,16+,19+/m1/s1

InChIKey

VKDPLNVDFPLMDU-JOZLUHGDSA-N

Compound name

(8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-2-oxo-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-1-carbaldehyde

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]+	317.17473	173.8
[M+Na]+	339.15667	180.5
[M-H]-	315.16017	176.5
[M+NH4]+	334.20127	194.1
[M+K]+	355.13061	174.7
[M+H-H2O]+	299.16471	168.7
[M+HCOO]-	361.16565	184.0
[M+CH3COO]-	375.18130	183.3
[M+Na-2H]-	337.14212	173.8
[M]+	316.16690	168.9
[M]-	316.16800	168.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

317.17473

173.8

[M+Na]+

339.15667

180.5

[M-H]-

315.16017

176.5

[M+NH4]+

334.20127

194.1

[M+K]+

355.13061

174.7

[M+H-H2O]+

299.16471

168.7

[M+HCOO]-

361.16565

184.0

[M+CH3COO]-

375.18130

183.3

[M+Na-2H]-

337.14212

173.8

[M]+

316.16690

168.9

[M]-

316.16800

168.9

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

Estradiol alone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe