PubChemLite - Stypoldione (C27H38O4)

Structural Information

Molecular Formula

SMILES

C[C@H]1CC[C@@H]2[C@]3(CC[C@@H](C([C@@H]3CC[C@]2([C@]14CC5=C(O4)C(=CC(=O)C5=O)C)C)(C)C)O)C

InChI

InChI=1S/C27H38O4/c1-15-13-18(28)22(30)17-14-27(31-23(15)17)16(2)7-8-20-25(5)11-10-21(29)24(3,4)19(25)9-12-26(20,27)6/h13,16,19-21,29H,7-12,14H2,1-6H3/t16-,19-,20+,21-,25-,26+,27-/m0/s1

InChIKey

LLWMPGSQZXZZAE-JZFVXYNCSA-N

Compound name

(1S,2S,4aR,4bS,7S,8aR,10aR)-7-hydroxy-2,4b,7',8,8,10a-hexamethylspiro[2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1,2'-3H-1-benzofuran]-4',5'-dione

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]+	427.28428	201.3
[M+Na]+	449.26622	209.4
[M-H]-	425.26972	207.4
[M+NH4]+	444.31082	222.7
[M+K]+	465.24016	204.0
[M+H-H2O]+	409.27426	194.1
[M+HCOO]-	471.27520	205.7
[M+CH3COO]-	485.29085	209.4
[M+Na-2H]-	447.25167	200.3
[M]+	426.27645	197.5
[M]-	426.27755	197.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

427.28428

201.3

[M+Na]+

449.26622

209.4

[M-H]-

425.26972

207.4

[M+NH4]+

444.31082

222.7

[M+K]+

465.24016

204.0

[M+H-H2O]+

409.27426

194.1

[M+HCOO]-

471.27520

205.7

[M+CH3COO]-

485.29085

209.4

[M+Na-2H]-

447.25167

200.3

[M]+

426.27645

197.5

[M]-

426.27755

197.5

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

Stypoldione

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe