CID 211657

23509-79-7

Structural Information

Molecular Formula
C18H28N2O6S4
SMILES
CC(=O)OCCC1C(N(C(=S)S1)CCN2C(=S)SC(C2(C)O)CCOC(=O)C)(C)O
InChI
InChI=1S/C18H28N2O6S4/c1-11(21)25-9-5-13-17(3,23)19(15(27)29-13)7-8-20-16(28)30-14(18(20,4)24)6-10-26-12(2)22/h13-14,23-24H,5-10H2,1-4H3
InChIKey
KURQFPAYBIQFIA-UHFFFAOYSA-N
Compound name
2-[3-[2-[5-(2-acetyloxyethyl)-4-hydroxy-4-methyl-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]-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

496.083 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 497.09028 199.3
[M+Na]+ 519.07222 203.1
[M-H]- 495.07572 196.6
[M+NH4]+ 514.11682 209.7
[M+K]+ 535.04616 195.9
[M+H-H2O]+ 479.08026 198.5
[M+HCOO]- 541.08120 191.1
[M+CH3COO]- 555.09685 228.4
[M+Na-2H]- 517.05767 196.3
[M]+ 496.08245 202.4
[M]- 496.08355 202.4
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.