7698-93-3 (C22H28O5)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2OC(=O)CCC(=O)O)CCC4=C3C=CC(=C4)O

InChI

InChI=1S/C22H28O5/c1-22-11-10-16-15-5-3-14(23)12-13(15)2-4-17(16)18(22)6-7-19(22)27-21(26)9-8-20(24)25/h3,5,12,16-19,23H,2,4,6-11H2,1H3,(H,24,25)/t16-,17-,18+,19+,22+/m1/s1

InChIKey

YJPIDPAGJSWWBE-FNIAAEIWSA-N

Compound name

4-[[(8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]-4-oxobutanoic acid

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]+	373.200936	189.3
[M+Na]+	395.182878	192.9
[M-H]-	371.186384	191.0
[M+NH4]+	390.227483	206.4
[M+K]+	411.156818	188.3
[M+H-H2O]+	355.190920	183.4
[M+HCOO]-	417.191861	198.0
[M+CH3COO]-	431.207511	214.7
[M+Na-2H]-	393.168326	187.9
[M]+	372.19311142	186.1
[M]-	372.19420858	186.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

373.200936

189.3

[M+Na]+

395.182878

192.9

[M-H]-

371.186384

191.0

[M+NH4]+

390.227483

206.4

[M+K]+

411.156818

188.3

[M+H-H2O]+

355.190920

183.4

[M+HCOO]-

417.191861

198.0

[M+CH3COO]-

431.207511

214.7

[M+Na-2H]-

393.168326

187.9

[M]+

372.19311142

186.1

[M]-

372.19420858

186.1

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

7698-93-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe