PubChemLite - 3-o-benzyl estriol (C25H30O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H30O3/c1-25-12-11-20-19-10-8-18(28-15-16-5-3-2-4-6-16)13-17(19)7-9-21(20)22(25)14-23(26)24(25)27/h2-6,8,10,13,20-24,26-27H,7,9,11-12,14-15H2,1H3/t20-,21-,22+,23-,24+,25+/m1/s1

InChIKey

GDUPBUZZJUIEDX-RIQJQHKOSA-N

Compound name

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

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]+	379.22676	193.2
[M+Na]+	401.20870	198.2
[M-H]-	377.21220	198.6
[M+NH4]+	396.25330	210.2
[M+K]+	417.18264	191.0
[M+H-H2O]+	361.21674	184.9
[M+HCOO]-	423.21768	203.6
[M+CH3COO]-	437.23333	201.1
[M+Na-2H]-	399.19415	192.9
[M]+	378.21893	188.5
[M]-	378.22003	188.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

379.22676

193.2

[M+Na]+

401.20870

198.2

[M-H]-

377.21220

198.6

[M+NH4]+

396.25330

210.2

[M+K]+

417.18264

191.0

[M+H-H2O]+

361.21674

184.9

[M+HCOO]-

423.21768

203.6

[M+CH3COO]-

437.23333

201.1

[M+Na-2H]-

399.19415

192.9

[M]+

378.21893

188.5

[M]-

378.22003

188.5

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

3-o-benzyl estriol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe