PubChemLite - 2,22-dideoxy-3-dehydroecdysone (C27H42O4)

Structural Information

Molecular Formula

SMILES

C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@]2([C@@]1(CC[C@H]3C2=CC(=O)[C@H]4[C@@]3(CCC(=O)C4)C)C)O

InChI

InChI=1S/C27H42O4/c1-17(7-6-11-24(2,3)30)19-10-14-27(31)21-16-23(29)22-15-18(28)8-12-25(22,4)20(21)9-13-26(19,27)5/h16-17,19-20,22,30-31H,6-15H2,1-5H3/t17-,19-,20+,22+,25-,26-,27-/m1/s1

InChIKey

ADJIOBLYKGQIDH-NOVLVJNXSA-N

Compound name

(5R,9R,10R,13R,14S,17R)-14-hydroxy-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,4,5,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthrene-3,6-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]+	431.31560	209.3
[M+Na]+	453.29754	212.9
[M-H]-	429.30104	210.0
[M+NH4]+	448.34214	228.4
[M+K]+	469.27148	207.1
[M+H-H2O]+	413.30558	204.7
[M+HCOO]-	475.30652	212.3
[M+CH3COO]-	489.32217	228.7
[M+Na-2H]-	451.28299	207.9
[M]+	430.30777	205.1
[M]-	430.30887	205.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

431.31560

209.3

[M+Na]+

453.29754

212.9

[M-H]-

429.30104

210.0

[M+NH4]+

448.34214

228.4

[M+K]+

469.27148

207.1

[M+H-H2O]+

413.30558

204.7

[M+HCOO]-

475.30652

212.3

[M+CH3COO]-

489.32217

228.7

[M+Na-2H]-

451.28299

207.9

[M]+

430.30777

205.1

[M]-

430.30887

205.1

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

2,22-dideoxy-3-dehydroecdysone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe