PubChemLite - 3-hdceo (C26H43NO2)

Structural Information

Molecular Formula

SMILES

C[C@H](CCCN(C)C)[C@H]1CC(=O)C2=C3CC[C@H]4C[C@H](CC[C@@]4([C@H]3CC[C@]12C)C)O

InChI

InChI=1S/C26H43NO2/c1-17(7-6-14-27(4)5)22-16-23(29)24-20-9-8-18-15-19(28)10-12-25(18,2)21(20)11-13-26(22,24)3/h17-19,21-22,28H,6-16H2,1-5H3/t17-,18+,19+,21+,22-,25+,26-/m1/s1

InChIKey

RLFSWAJQOKQDTD-XVTIOWNMSA-N

Compound name

(3S,5S,9R,10S,13R,17R)-17-[(2R)-5-(dimethylamino)pentan-2-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,16,17-dodecahydrocyclopenta[a]phenanthren-15-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]+	402.33666	203.3
[M+Na]+	424.31860	205.2
[M-H]-	400.32210	206.3
[M+NH4]+	419.36320	222.6
[M+K]+	440.29254	200.1
[M+H-H2O]+	384.32664	196.6
[M+HCOO]-	446.32758	210.7
[M+CH3COO]-	460.34323	232.5
[M+Na-2H]-	422.30405	198.8
[M]+	401.32883	198.2
[M]-	401.32993	198.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

402.33666

203.3

[M+Na]+

424.31860

205.2

[M-H]-

400.32210

206.3

[M+NH4]+

419.36320

222.6

[M+K]+

440.29254

200.1

[M+H-H2O]+

384.32664

196.6

[M+HCOO]-

446.32758

210.7

[M+CH3COO]-

460.34323

232.5

[M+Na-2H]-

422.30405

198.8

[M]+

401.32883

198.2

[M]-

401.32993

198.2

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

3-hdceo

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe