CID 11405452

(2r,3r)-2-amino-3-hydroxy-15-methylhexadecane-1-sulfonic acid

Structural Information

Molecular Formula
C17H37NO4S
SMILES
CC(C)CCCCCCCCCCC[C@H]([C@H](CS(=O)(=O)O)N)O
InChI
InChI=1S/C17H37NO4S/c1-15(2)12-10-8-6-4-3-5-7-9-11-13-17(19)16(18)14-23(20,21)22/h15-17,19H,3-14,18H2,1-2H3,(H,20,21,22)/t16-,17+/m0/s1
InChIKey
XMTQSVIYISYLNK-DLBZAZTESA-N
Compound name
(2R,3R)-2-amino-3-hydroxy-15-methylhexadecane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

4
References

1
Patents

351.24432 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.25160 189.4
[M+Na]+ 374.23354 189.6
[M-H]- 350.23704 184.1
[M+NH4]+ 369.27814 200.5
[M+K]+ 390.20748 185.9
[M+H-H2O]+ 334.24158 182.6
[M+HCOO]- 396.24252 198.0
[M+CH3COO]- 410.25817 212.3
[M+Na-2H]- 372.21899 183.8
[M]+ 351.24377 192.9
[M]- 351.24487 192.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe