PubChemLite - Resocortol butyrate (C26H38O5)

Structural Information

Molecular Formula

SMILES

CCCC(=O)O[C@@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)O)C)C(=O)CC

InChI

InChI=1S/C26H38O5/c1-5-7-22(30)31-26(21(29)6-2)13-11-19-18-9-8-16-14-17(27)10-12-24(16,3)23(18)20(28)15-25(19,26)4/h14,18-20,23,28H,5-13,15H2,1-4H3/t18-,19-,20-,23+,24-,25-,26-/m0/s1

InChIKey

NYLJGSLNIOEAHY-FZNHGJLXSA-N

Compound name

[(8S,9S,10R,11S,13S,14S,17R)-11-hydroxy-10,13-dimethyl-3-oxo-17-propanoyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] butanoate

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]+	431.27918	205.8
[M+Na]+	453.26112	209.7
[M-H]-	429.26462	207.9
[M+NH4]+	448.30572	225.3
[M+K]+	469.23506	204.9
[M+H-H2O]+	413.26916	200.4
[M+HCOO]-	475.27010	211.5
[M+CH3COO]-	489.28575	229.3
[M+Na-2H]-	451.24657	203.0
[M]+	430.27135	203.4
[M]-	430.27245	203.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

431.27918

205.8

[M+Na]+

453.26112

209.7

[M-H]-

429.26462

207.9

[M+NH4]+

448.30572

225.3

[M+K]+

469.23506

204.9

[M+H-H2O]+

413.26916

200.4

[M+HCOO]-

475.27010

211.5

[M+CH3COO]-

489.28575

229.3

[M+Na-2H]-

451.24657

203.0

[M]+

430.27135

203.4

[M]-

430.27245

203.4

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

Resocortol butyrate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe