PubChemLite - Tfc 612 (C22H38O5S)

Structural Information

Molecular Formula

SMILES

CCCC[C@@H](C)CC(/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1SCCCCCC(=O)OC)O)O

InChI

InChI=1S/C22H38O5S/c1-4-5-9-16(2)14-17(23)11-12-18-19(24)15-20(25)22(18)28-13-8-6-7-10-21(26)27-3/h11-12,16-19,22-24H,4-10,13-15H2,1-3H3/b12-11+/t16-,17?,18+,19-,22-/m1/s1

InChIKey

KMYUINCCFSNYPC-VPTZPLTNSA-N

Compound name

methyl 6-[(1R,2S,3R)-3-hydroxy-2-[(E,5R)-3-hydroxy-5-methylnon-1-enyl]-5-oxocyclopentyl]sulfanylhexanoate

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]+	415.25128	206.2
[M+Na]+	437.23322	207.1
[M-H]-	413.23672	204.8
[M+NH4]+	432.27782	217.6
[M+K]+	453.20716	202.6
[M+H-H2O]+	397.24126	199.9
[M+HCOO]-	459.24220	214.4
[M+CH3COO]-	473.25785	221.9
[M+Na-2H]-	435.21867	195.4
[M]+	414.24345	211.4
[M]-	414.24455	211.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

415.25128

206.2

[M+Na]+

437.23322

207.1

[M-H]-

413.23672

204.8

[M+NH4]+

432.27782

217.6

[M+K]+

453.20716

202.6

[M+H-H2O]+

397.24126

199.9

[M+HCOO]-

459.24220

214.4

[M+CH3COO]-

473.25785

221.9

[M+Na-2H]-

435.21867

195.4

[M]+

414.24345

211.4

[M]-

414.24455

211.4

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

Tfc 612

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe