PubChemLite - Estradiol 3,17-divalerate (C28H40O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C28H40O4/c1-4-6-8-26(29)31-20-11-13-21-19(18-20)10-12-23-22(21)16-17-28(3)24(23)14-15-25(28)32-27(30)9-7-5-2/h11,13,18,22-25H,4-10,12,14-17H2,1-3H3/t22-,23-,24+,25+,28+/m1/s1

InChIKey

XCWCTQWBFLVNMT-RIWVVKKCSA-N

Compound name

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

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]+	441.29994	214.3
[M+Na]+	463.28188	216.1
[M-H]-	439.28538	217.4
[M+NH4]+	458.32648	229.9
[M+K]+	479.25582	210.9
[M+H-H2O]+	423.28992	206.5
[M+HCOO]-	485.29086	223.6
[M+CH3COO]-	499.30651	233.7
[M+Na-2H]-	461.26733	209.8
[M]+	440.29211	214.6
[M]-	440.29321	214.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

441.29994

214.3

[M+Na]+

463.28188

216.1

[M-H]-

439.28538

217.4

[M+NH4]+

458.32648

229.9

[M+K]+

479.25582

210.9

[M+H-H2O]+

423.28992

206.5

[M+HCOO]-

485.29086

223.6

[M+CH3COO]-

499.30651

233.7

[M+Na-2H]-

461.26733

209.8

[M]+

440.29211

214.6

[M]-

440.29321

214.6

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

Estradiol 3,17-divalerate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe