PubChemLite - Org-34517 (C28H30O4)

Structural Information

Molecular Formula

SMILES

CC#C[C@@]1(CC[C@@H]2[C@@]1(C[C@@H](C3=C4CCC(=O)C=C4CC[C@@H]23)C5=CC6=C(C=C5)OCO6)C)O

InChI

InChI=1S/C28H30O4/c1-3-11-28(30)12-10-23-21-7-4-17-13-19(29)6-8-20(17)26(21)22(15-27(23,28)2)18-5-9-24-25(14-18)32-16-31-24/h5,9,13-14,21-23,30H,4,6-8,10,12,15-16H2,1-2H3/t21-,22+,23-,27-,28-/m0/s1

InChIKey

DFELGYQKEOCHOA-BZAFBGKRSA-N

Compound name

(8S,11R,13S,14S,17S)-11-(1,3-benzodioxol-5-yl)-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[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]+	431.22170	205.1
[M+Na]+	453.20364	217.1
[M-H]-	429.20714	211.3
[M+NH4]+	448.24824	221.0
[M+K]+	469.17758	202.5
[M+H-H2O]+	413.21168	192.6
[M+HCOO]-	475.21262	208.3
[M+CH3COO]-	489.22827	211.9
[M+Na-2H]-	451.18909	202.2
[M]+	430.21387	197.2
[M]-	430.21497	197.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

431.22170

205.1

[M+Na]+

453.20364

217.1

[M-H]-

429.20714

211.3

[M+NH4]+

448.24824

221.0

[M+K]+

469.17758

202.5

[M+H-H2O]+

413.21168

192.6

[M+HCOO]-

475.21262

208.3

[M+CH3COO]-

489.22827

211.9

[M+Na-2H]-

451.18909

202.2

[M]+

430.21387

197.2

[M]-

430.21497

197.2

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

Org-34517

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe