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	193.1
[M+Na]+	409.19854	196.8
[M-H]-	385.20204	196.6
[M+NH4]+	404.24314	212.6
[M+K]+	425.17248	192.5
[M+H-H2O]+	369.20658	186.9
[M+HCOO]-	431.20752	201.7
[M+CH3COO]-	445.22317	221.1
[M+Na-2H]-	407.18399	191.1
[M]+	386.20877	189.7
[M]-	386.20987	189.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

387.21660

193.1

[M+Na]+

409.19854

196.8

[M-H]-

385.20204

196.6

[M+NH4]+

404.24314

212.6

[M+K]+

425.17248

192.5

[M+H-H2O]+

369.20658

186.9

[M+HCOO]-

431.20752

201.7

[M+CH3COO]-

445.22317

221.1

[M+Na-2H]-

407.18399

191.1

[M]+

386.20877

189.7

[M]-

386.20987

189.7

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