PubChemLite - 19-oxo-doca (C23H30O5)

Structural Information

Molecular Formula

SMILES

CC(=O)OCC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C=O)C

InChI

InChI=1S/C23H30O5/c1-14(25)28-12-21(27)20-6-5-18-17-4-3-15-11-16(26)7-10-23(15,13-24)19(17)8-9-22(18,20)2/h11,13,17-20H,3-10,12H2,1-2H3/t17-,18-,19-,20+,22-,23+/m0/s1

InChIKey

QFLMESOQPFFEMD-ZNHHMURHSA-N

Compound name

[2-[(8S,9S,10S,13S,14S,17S)-10-formyl-13-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate

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]+	387.21660	194.4
[M+Na]+	409.19854	201.2
[M+NH4]+	404.24314	204.0
[M+K]+	425.17248	193.5
[M-H]-	385.20204	194.5
[M+Na-2H]-	407.18399	194.5
[M]+	386.20877	195.2
[M]-	386.20987	195.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

387.21660

194.4

[M+Na]+

409.19854

201.2

[M+NH4]+

404.24314

204.0

[M+K]+

425.17248

193.5

[M-H]-

385.20204

194.5

[M+Na-2H]-

407.18399

194.5

[M]+

386.20877

195.2

[M]-

386.20987

195.2

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

19-oxo-doca

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe