CID 90727703

Dtxsid201288760

Structural Information

Molecular Formula
C24H44N6O12S6
SMILES
C([C@H]([C@H]([C@@H]([C@H](COC(=O)[C@H](CS)N)OC(=O)[C@H](CS)N)OC(=O)[C@H](CS)N)OC(=O)[C@H](CS)N)OC(=O)[C@H](CS)N)OC(=O)[C@H](CS)N
InChI
InChI=1S/C24H44N6O12S6/c25-9(3-43)19(31)37-1-15(39-21(33)11(27)5-45)17(41-23(35)13(29)7-47)18(42-24(36)14(30)8-48)16(40-22(34)12(28)6-46)2-38-20(32)10(26)4-44/h9-18,43-48H,1-8,25-30H2/t9-,10-,11-,12-,13-,14-,15-,16+,17+,18+/m0/s1
InChIKey
RXIOASPQJKOCJM-RHIOBIDESA-N
Compound name
[(2S,3R,4R,5R)-2,3,4,5,6-pentakis[[(2R)-2-amino-3-sulfanylpropanoyl]oxy]hexyl] (2R)-2-amino-3-sulfanylpropanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

5
Patents

800.13416 Da
Monoisotopic Mass

-3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 801.14144 231.7
[M+Na]+ 823.12338 237.8
[M-H]- 799.12688 239.2
[M+NH4]+ 818.16798 238.5
[M+K]+ 839.09732 231.4
[M+H-H2O]+ 783.13142 223.0
[M+HCOO]- 845.13236 239.7
[M+CH3COO]- 859.14801 286.1
[M+Na-2H]- 821.10883 267.7
[M]+ 800.13361 283.9
[M]- 800.13471 283.9
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

patents stripe