PubChemLite - Estra-1,3,5(10)-triene-3,17beta-diol mono(3-oxohexanoate) (C24H32O4)

Structural Information

Molecular Formula

SMILES

CCCC(=O)CC(=O)OC1=CC2=C(C=C1)[C@H]3CC[C@]4([C@H]([C@@H]3CC2)CC[C@@H]4O)C

InChI

InChI=1S/C24H32O4/c1-3-4-16(25)14-23(27)28-17-6-8-18-15(13-17)5-7-20-19(18)11-12-24(2)21(20)9-10-22(24)26/h6,8,13,19-22,26H,3-5,7,9-12,14H2,1-2H3/t19-,20-,21+,22+,24+/m1/s1

InChIKey

VWKPKVRVHJSMKW-NTYLBUJVSA-N

Compound name

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

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]+	385.23735	195.9
[M+Na]+	407.21929	199.2
[M-H]-	383.22279	198.6
[M+NH4]+	402.26389	213.3
[M+K]+	423.19323	194.1
[M+H-H2O]+	367.22733	189.3
[M+HCOO]-	429.22827	205.2
[M+CH3COO]-	443.24392	220.5
[M+Na-2H]-	405.20474	193.3
[M]+	384.22952	193.5
[M]-	384.23062	193.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

385.23735

195.9

[M+Na]+

407.21929

199.2

[M-H]-

383.22279

198.6

[M+NH4]+

402.26389

213.3

[M+K]+

423.19323

194.1

[M+H-H2O]+

367.22733

189.3

[M+HCOO]-

429.22827

205.2

[M+CH3COO]-

443.24392

220.5

[M+Na-2H]-

405.20474

193.3

[M]+

384.22952

193.5

[M]-

384.23062

193.5

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

Estra-1,3,5(10)-triene-3,17beta-diol mono(3-oxohexanoate)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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