CID 3052361

2,15-diamino-4,13-dithia-1,16-hexadecanediol

Structural Information

Molecular Formula
C14H32N2O2S2
SMILES
C(CCCCSCC(CO)N)CCCSCC(CO)N
InChI
InChI=1S/C14H32N2O2S2/c15-13(9-17)11-19-7-5-3-1-2-4-6-8-20-12-14(16)10-18/h13-14,17-18H,1-12,15-16H2
InChIKey
YUTCQYFHQGLEMP-UHFFFAOYSA-N
Compound name
2-amino-3-[8-(2-amino-3-hydroxypropyl)sulfanyloctylsulfanyl]propan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

324.19052 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.19780 174.5
[M+Na]+ 347.17974 174.3
[M-H]- 323.18324 168.2
[M+NH4]+ 342.22434 186.2
[M+K]+ 363.15368 168.1
[M+H-H2O]+ 307.18778 166.8
[M+HCOO]- 369.18872 180.1
[M+CH3COO]- 383.20437 208.5
[M+Na-2H]- 345.16519 168.8
[M]+ 324.18997 175.2
[M]- 324.19107 175.2
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