CID 3052364

68704-90-5

Structural Information

Molecular Formula
C16H36N2O2S2
SMILES
C(CCCCSCCC(CO)N)CCCSCCC(CO)N
InChI
InChI=1S/C16H36N2O2S2/c17-15(13-19)7-11-21-9-5-3-1-2-4-6-10-22-12-8-16(18)14-20/h15-16,19-20H,1-14,17-18H2
InChIKey
HNRONGVPOLCDST-UHFFFAOYSA-N
Compound name
2-amino-4-[8-(3-amino-4-hydroxybutyl)sulfanyloctylsulfanyl]butan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

352.22183 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.22911 182.3
[M+Na]+ 375.21105 181.1
[M-H]- 351.21455 175.5
[M+NH4]+ 370.25565 192.8
[M+K]+ 391.18499 174.6
[M+H-H2O]+ 335.21909 174.2
[M+HCOO]- 397.22003 187.2
[M+CH3COO]- 411.23568 214.2
[M+Na-2H]- 373.19650 175.7
[M]+ 352.22128 183.7
[M]- 352.22238 183.7
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

patents stripe