PubChemLite - Deltacortinene (C21H26O4)

Structural Information

Molecular Formula

SMILES

C[C@]12CC=C3[C@H]([C@@H]1CC[C@@]2(C(=O)CO)O)CCC4=CC(=O)C=C[C@@]43C

InChI

InChI=1S/C21H26O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h5-6,8,11,15,17,22,25H,3-4,7,9-10,12H2,1-2H3/t15-,17+,19+,20+,21+/m1/s1

InChIKey

MATJXMUQVASJHW-ONKRVSLGSA-N

Compound name

(8S,10S,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-one

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]+	343.19038	182.9
[M+Na]+	365.17232	190.0
[M-H]-	341.17582	185.5
[M+NH4]+	360.21692	205.5
[M+K]+	381.14626	184.2
[M+H-H2O]+	325.18036	177.4
[M+HCOO]-	387.18130	192.7
[M+CH3COO]-	401.19695	192.0
[M+Na-2H]-	363.15777	185.0
[M]+	342.18255	179.6
[M]-	342.18365	179.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

343.19038

182.9

[M+Na]+

365.17232

190.0

[M-H]-

341.17582

185.5

[M+NH4]+

360.21692

205.5

[M+K]+

381.14626

184.2

[M+H-H2O]+

325.18036

177.4

[M+HCOO]-

387.18130

192.7

[M+CH3COO]-

401.19695

192.0

[M+Na-2H]-

363.15777

185.0

[M]+

342.18255

179.6

[M]-

342.18365

179.6

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

Deltacortinene

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe