PubChemLite - 6alpha-hydroxyestriol (C18H24O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C18H24O4/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/h2-3,6,11-12,14-17,19-22H,4-5,7-8H2,1H3/t11-,12-,14+,15+,16-,17+,18+/m1/s1

InChIKey

AAKRPOLRKWJRRV-GUFONKDNSA-N

Compound name

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

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]+	305.17473	170.1
[M+Na]+	327.15667	179.6
[M+NH4]+	322.20127	179.9
[M+K]+	343.13061	174.0
[M-H]-	303.16017	171.1
[M+Na-2H]-	325.14212	170.6
[M]+	304.16690	171.6
[M]-	304.16800	171.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

305.17473

170.1

[M+Na]+

327.15667

179.6

[M+NH4]+

322.20127

179.9

[M+K]+

343.13061

174.0

[M-H]-

303.16017

171.1

[M+Na-2H]-

325.14212

170.6

[M]+

304.16690

171.6

[M]-

304.16800

171.6

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

6alpha-hydroxyestriol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe