2,25-dideoxy-3-dehydroecdysone (C27H42O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C27H42O4/c1-16(2)6-7-23(29)17(3)19-10-13-27(31)21-15-24(30)22-14-18(28)8-11-25(22,4)20(21)9-12-26(19,27)5/h15-17,19-20,22-23,29,31H,6-14H2,1-5H3/t17-,19+,20-,22-,23+,25+,26+,27+/m0/s1

InChIKey

RTBWGLPHIFOHPA-OLZBKHGPSA-N

Compound name

(5R,9R,10R,13R,14S,17R)-14-hydroxy-17-[(2S,3R)-3-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]+	431.315596	208.8
[M+Na]+	453.297538	211.4
[M-H]-	429.301044	209.4
[M+NH4]+	448.342143	227.7
[M+K]+	469.271478	206.2
[M+H-H2O]+	413.305580	204.1
[M+HCOO]-	475.306521	211.3
[M+CH3COO]-	489.322171	230.1
[M+Na-2H]-	451.282986	203.6
[M]+	430.30777142	203.7
[M]-	430.30886858	203.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

431.315596

208.8

[M+Na]+

453.297538

211.4

[M-H]-

429.301044

209.4

[M+NH4]+

448.342143

227.7

[M+K]+

469.271478

206.2

[M+H-H2O]+

413.305580

204.1

[M+HCOO]-

475.306521

211.3

[M+CH3COO]-

489.322171

230.1

[M+Na-2H]-

451.282986

203.6

[M]+

430.30777142

203.7

[M]-

430.30886858

203.7

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

2,25-dideoxy-3-dehydroecdysone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe