Adrogolide (C22H25NO4S)

Structural Information

Molecular Formula

SMILES

CCCC1=CC2=C(S1)CN[C@H]3[C@H]2C4=CC(=C(C=C4CC3)OC(=O)C)OC(=O)C

InChI

InChI=1S/C22H25NO4S/c1-4-5-15-9-17-21(28-15)11-23-18-7-6-14-8-19(26-12(2)24)20(27-13(3)25)10-16(14)22(17)18/h8-10,18,22-23H,4-7,11H2,1-3H3/t18-,22+/m1/s1

InChIKey

KTEBZVJGMARTOQ-GCJKJVERSA-N

Compound name

[(1S,10R)-4-acetyloxy-15-propyl-14-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),15-pentaen-5-yl] acetate

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]+	400.157696	194.1
[M+Na]+	422.139638	200.0
[M-H]-	398.143144	196.6
[M+NH4]+	417.184243	208.7
[M+K]+	438.113578	195.1
[M+H-H2O]+	382.147680	187.8
[M+HCOO]-	444.148621	201.2
[M+CH3COO]-	458.164271	221.1
[M+Na-2H]-	420.125086	191.8
[M]+	399.14987142	197.6
[M]-	399.15096858	197.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

400.157696

194.1

[M+Na]+

422.139638

200.0

[M-H]-

398.143144

196.6

[M+NH4]+

417.184243

208.7

[M+K]+

438.113578

195.1

[M+H-H2O]+

382.147680

187.8

[M+HCOO]-

444.148621

201.2

[M+CH3COO]-

458.164271

221.1

[M+Na-2H]-

420.125086

191.8

[M]+

399.14987142

197.6

[M]-

399.15096858

197.6

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

Adrogolide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe