2-hydroxyestriol (C18H24O4)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H]([C@@H]2O)O)CCC4=CC(=C(C=C34)O)O

InChI

InChI=1S/C18H24O4/c1-18-5-4-10-11(13(18)8-16(21)17(18)22)3-2-9-6-14(19)15(20)7-12(9)10/h6-7,10-11,13,16-17,19-22H,2-5,8H2,1H3/t10-,11+,13-,16+,17-,18-/m0/s1

InChIKey

ZUGCDOZAVASBQT-SLVREZFOSA-N

Compound name

(8R,9S,13S,14S,16R,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-2,3,16,17-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]+	305.174726	171.1
[M+Na]+	327.156668	177.9
[M-H]-	303.160174	171.7
[M+NH4]+	322.201273	190.8
[M+K]+	343.130608	171.9
[M+H-H2O]+	287.164710	166.6
[M+HCOO]-	349.165651	179.7
[M+CH3COO]-	363.181301	180.1
[M+Na-2H]-	325.142116	171.8
[M]+	304.16690142	165.4
[M]-	304.16799858	165.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

305.174726

171.1

[M+Na]+

327.156668

177.9

[M-H]-

303.160174

171.7

[M+NH4]+

322.201273

190.8

[M+K]+

343.130608

171.9

[M+H-H2O]+

287.164710

166.6

[M+HCOO]-

349.165651

179.7

[M+CH3COO]-

363.181301

180.1

[M+Na-2H]-

325.142116

171.8

[M]+

304.16690142

165.4

[M]-

304.16799858

165.4

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

2-hydroxyestriol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe