PubChemLite - Estradiol dienanthate (C32H48O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C32H48O4/c1-4-6-8-10-12-30(33)35-24-15-17-25-23(22-24)14-16-27-26(25)20-21-32(3)28(27)18-19-29(32)36-31(34)13-11-9-7-5-2/h15,17,22,26-29H,4-14,16,18-21H2,1-3H3/t26-,27-,28+,29+,32+/m1/s1

InChIKey

OVAHZPTYWMWNKO-CAHAWPIUSA-N

Compound name

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

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]+	497.36254	232.1
[M+Na]+	519.34448	232.0
[M-H]-	495.34798	234.2
[M+NH4]+	514.38908	245.3
[M+K]+	535.31842	226.0
[M+H-H2O]+	479.35252	223.5
[M+HCOO]-	541.35346	239.8
[M+CH3COO]-	555.36911	245.1
[M+Na-2H]-	517.32993	225.4
[M]+	496.35471	233.6
[M]-	496.35581	233.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

497.36254

232.1

[M+Na]+

519.34448

232.0

[M-H]-

495.34798

234.2

[M+NH4]+

514.38908

245.3

[M+K]+

535.31842

226.0

[M+H-H2O]+

479.35252

223.5

[M+HCOO]-

541.35346

239.8

[M+CH3COO]-

555.36911

245.1

[M+Na-2H]-

517.32993

225.4

[M]+

496.35471

233.6

[M]-

496.35581

233.6

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

Estradiol dienanthate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe