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]+ 553.15288 211.6
[M+Na]+ 575.13482 213.7
[M-H]- 551.13832 208.2
[M+NH4]+ 570.17942 220.0
[M+K]+ 591.10876 205.9
[M+H-H2O]+ 535.14286 210.3
[M+HCOO]- 597.14380 202.4
[M+CH3COO]- 611.15945 238.5
[M+Na-2H]- 573.12027 207.7
[M]+ 552.14505 215.9
[M]- 552.14615 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.