PubChemLite - Ns00117669 (C22H30O5S)

Structural Information

Molecular Formula

SMILES

CC[C@]12CC(=C)[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=C[C@@H](CC[C@H]34)OS(=O)(=O)O

InChI

InChI=1S/C22H30O5S/c1-4-21-13-14(3)20-17-9-7-16(27-28(24,25)26)12-15(17)6-8-18(20)19(21)10-11-22(21,23)5-2/h2,12,16-20,23H,3-4,6-11,13H2,1H3,(H,24,25,26)/t16-,17+,18+,19+,20-,21+,22+/m1/s1

InChIKey

SFLFQWSDLZNFPJ-JASYKLOUSA-N

Compound name

[(3R,8S,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-17-hydroxy-11-methylidene-1,2,3,6,7,8,9,10,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate

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]+	407.18868	205.3
[M+Na]+	429.17062	215.1
[M-H]-	405.17412	206.2
[M+NH4]+	424.21522	222.4
[M+K]+	445.14456	203.6
[M+H-H2O]+	389.17866	196.8
[M+HCOO]-	451.17960	203.7
[M+CH3COO]-	465.19525	221.4
[M+Na-2H]-	427.15607	205.0
[M]+	406.18085	198.5
[M]-	406.18195	198.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

407.18868

205.3

[M+Na]+

429.17062

215.1

[M-H]-

405.17412

206.2

[M+NH4]+

424.21522

222.4

[M+K]+

445.14456

203.6

[M+H-H2O]+

389.17866

196.8

[M+HCOO]-

451.17960

203.7

[M+CH3COO]-

465.19525

221.4

[M+Na-2H]-

427.15607

205.0

[M]+

406.18085

198.5

[M]-

406.18195

198.5

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

Ns00117669

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe