PubChemLite - Estradiol undecylate (C29H44O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C29H44O3/c1-3-4-5-6-7-8-9-10-11-28(31)32-27-17-16-26-25-14-12-21-20-22(30)13-15-23(21)24(25)18-19-29(26,27)2/h13,15,20,24-27,30H,3-12,14,16-19H2,1-2H3/t24-,25-,26+,27+,29+/m1/s1

InChIKey

TXHUMRBWIWWBGW-GVGNIZHQSA-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] undecanoate

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]+	441.33632	216.9
[M+Na]+	463.31826	218.0
[M-H]-	439.32176	218.3
[M+NH4]+	458.36286	232.0
[M+K]+	479.29220	211.1
[M+H-H2O]+	423.32630	208.9
[M+HCOO]-	485.32724	225.0
[M+CH3COO]-	499.34289	232.6
[M+Na-2H]-	461.30371	212.3
[M]+	440.32849	215.6
[M]-	440.32959	215.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

441.33632

216.9

[M+Na]+

463.31826

218.0

[M-H]-

439.32176

218.3

[M+NH4]+

458.36286

232.0

[M+K]+

479.29220

211.1

[M+H-H2O]+

423.32630

208.9

[M+HCOO]-

485.32724

225.0

[M+CH3COO]-

499.34289

232.6

[M+Na-2H]-

461.30371

212.3

[M]+

440.32849

215.6

[M]-

440.32959

215.7

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

Estradiol undecylate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe