PubChemLite - 12-thiocalanolide b (C22H26O4S)

Structural Information

Molecular Formula

SMILES

CCCC1=CC(=O)OC2=C1C3=C(C=CC(O3)(C)C)C4=C2[C@H]([C@H]([C@@H](O4)C)C)S

InChI

InChI=1S/C22H26O4S/c1-6-7-13-10-15(23)25-20-16(13)19-14(8-9-22(4,5)26-19)18-17(20)21(27)11(2)12(3)24-18/h8-12,21,27H,6-7H2,1-5H3/t11-,12-,21-/m0/s1

InChIKey

JLDHRKWONIFCQR-OABGYEMISA-N

Compound name

(16S,17S,18S)-10,10,16,17-tetramethyl-6-propyl-18-sulfanyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),5,8(13),11-pentaen-4-one

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]+	387.16246	189.1
[M+Na]+	409.14440	200.1
[M-H]-	385.14790	197.7
[M+NH4]+	404.18900	203.6
[M+K]+	425.11834	199.0
[M+H-H2O]+	369.15244	181.8
[M+HCOO]-	431.15338	197.4
[M+CH3COO]-	445.16903	200.2
[M+Na-2H]-	407.12985	192.8
[M]+	386.15463	197.9
[M]-	386.15573	197.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

387.16246

189.1

[M+Na]+

409.14440

200.1

[M-H]-

385.14790

197.7

[M+NH4]+

404.18900

203.6

[M+K]+

425.11834

199.0

[M+H-H2O]+

369.15244

181.8

[M+HCOO]-

431.15338

197.4

[M+CH3COO]-

445.16903

200.2

[M+Na-2H]-

407.12985

192.8

[M]+

386.15463

197.9

[M]-

386.15573

197.9

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

12-thiocalanolide b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe