PubChemLite - Estradiol phosphate (C18H25O5P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C18H25O5P/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)23-24(20,21)22/h3,5,10,14-17,19H,2,4,6-9H2,1H3,(H2,20,21,22)/t14-,15-,16+,17+,18+/m1/s1

InChIKey

BBWXLCKRYRQQPL-ZBRFXRBCSA-N

Compound name

[(8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] dihydrogen phosphate

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]+	353.15123	182.3
[M+Na]+	375.13317	187.0
[M-H]-	351.13667	182.2
[M+NH4]+	370.17777	200.4
[M+K]+	391.10711	182.7
[M+H-H2O]+	335.14121	175.1
[M+HCOO]-	397.14215	196.0
[M+CH3COO]-	411.15780	207.6
[M+Na-2H]-	373.11862	182.6
[M]+	352.14340	178.5
[M]-	352.14450	178.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

353.15123

182.3

[M+Na]+

375.13317

187.0

[M-H]-

351.13667

182.2

[M+NH4]+

370.17777

200.4

[M+K]+

391.10711

182.7

[M+H-H2O]+

335.14121

175.1

[M+HCOO]-

397.14215

196.0

[M+CH3COO]-

411.15780

207.6

[M+Na-2H]-

373.11862

182.6

[M]+

352.14340

178.5

[M]-

352.14450

178.5

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

Estradiol phosphate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe