CID 40139

Quaternium-22

Structural Information

Molecular Formula
C13H29N2O7
SMILES
C[N+](C)(CCCNC(=O)[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)CCO
InChI
InChI=1S/C13H28N2O7/c1-15(2,6-7-16)5-3-4-14-13(22)12(21)11(20)10(19)9(18)8-17/h9-12,16-21H,3-8H2,1-2H3/p+1/t9-,10-,11+,12-/m1/s1
InChIKey
GXXUNNMUTUOPQS-WISYIIOYSA-O
Compound name
2-hydroxyethyl-dimethyl-[3-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]propyl]azanium
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

2
References

2761
Patents

325.19748 Da
Monoisotopic Mass

-3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.20476 172.1
[M+Na]+ 348.18670 171.3
[M-H]- 324.19020 192.0
[M+NH4]+ 343.23130 185.8
[M+K]+ 364.16064 165.9
[M+H-H2O]+ 308.19474 169.0
[M+HCOO]- 370.19568 187.7
[M+CH3COO]- 384.21133 196.4
[M+Na-2H]- 346.17215 171.8
[M]+ 325.19693 180.7
[M]- 325.19803 180.7
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