CID 211658

23509-80-0

Structural Information

Molecular Formula
C22H36N2O6S4
SMILES
CC(=O)OCCC1C(N(C(=S)S1)CCCCCCN2C(=S)SC(C2(C)O)CCOC(=O)C)(C)O
InChI
InChI=1S/C22H36N2O6S4/c1-15(25)29-13-9-17-21(3,27)23(19(31)33-17)11-7-5-6-8-12-24-20(32)34-18(22(24,4)28)10-14-30-16(2)26/h17-18,27-28H,5-14H2,1-4H3
InChIKey
SBJODACRXYHVRZ-UHFFFAOYSA-N
Compound name
2-[3-[6-[5-(2-acetyloxyethyl)-4-hydroxy-4-methyl-2-sulfanylidene-1,3-thiazolidin-3-yl]hexyl]-4-hydroxy-4-methyl-2-sulfanylidene-1,3-thiazolidin-5-yl]ethyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

552.1456 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 553.152876 211.6
[M+Na]+ 575.134818 213.7
[M-H]- 551.138324 208.2
[M+NH4]+ 570.179423 220.0
[M+K]+ 591.108758 205.9
[M+H-H2O]+ 535.142860 210.3
[M+HCOO]- 597.143801 202.4
[M+CH3COO]- 611.159451 238.5
[M+Na-2H]- 573.120266 207.7
[M]+ 552.14505142 215.9
[M]- 552.14614858 215.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.