PubChemLite - 15,16-dehydro estradiol 3-benzyl ether (C25H28O2)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@H]3[C@H]([C@@H]1C=C[C@@H]2O)CCC4=C3C=CC(=C4)OCC5=CC=CC=C5

InChI

InChI=1S/C25H28O2/c1-25-14-13-21-20-10-8-19(27-16-17-5-3-2-4-6-17)15-18(20)7-9-22(21)23(25)11-12-24(25)26/h2-6,8,10-12,15,21-24,26H,7,9,13-14,16H2,1H3/t21-,22-,23+,24+,25+/m1/s1

InChIKey

YWHIUZLVKVDQAM-VAFBSOEGSA-N

Compound name

(8R,9S,13S,14S,17S)-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,17-octahydrocyclopenta[a]phenanthren-17-ol

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]+	361.21620	189.6
[M+Na]+	383.19814	195.2
[M-H]-	359.20164	196.4
[M+NH4]+	378.24274	207.8
[M+K]+	399.17208	187.9
[M+H-H2O]+	343.20618	180.5
[M+HCOO]-	405.20712	202.9
[M+CH3COO]-	419.22277	198.4
[M+Na-2H]-	381.18359	190.8
[M]+	360.20837	186.0
[M]-	360.20947	186.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

361.21620

189.6

[M+Na]+

383.19814

195.2

[M-H]-

359.20164

196.4

[M+NH4]+

378.24274

207.8

[M+K]+

399.17208

187.9

[M+H-H2O]+

343.20618

180.5

[M+HCOO]-

405.20712

202.9

[M+CH3COO]-

419.22277

198.4

[M+Na-2H]-

381.18359

190.8

[M]+

360.20837

186.0

[M]-

360.20947

186.0

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

15,16-dehydro estradiol 3-benzyl ether

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe