CID 24892802

(2s,3r)-3-hydroxy-2-(7-sulfanylheptanoylamino)butanoic acid

Structural Information

Molecular Formula
C11H21NO4S
SMILES
C[C@H]([C@@H](C(=O)O)NC(=O)CCCCCCS)O
InChI
InChI=1S/C11H21NO4S/c1-8(13)10(11(15)16)12-9(14)6-4-2-3-5-7-17/h8,10,13,17H,2-7H2,1H3,(H,12,14)(H,15,16)/t8-,10+/m1/s1
InChIKey
MZUIODFZFFPDDR-SCZZXKLOSA-N
Compound name
(2S,3R)-3-hydroxy-2-(7-sulfanylheptanoylamino)butanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

7
Patents

263.11914 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 264.12642 163.3
[M+Na]+ 286.10836 165.6
[M-H]- 262.11186 159.7
[M+NH4]+ 281.15296 178.1
[M+K]+ 302.08230 163.7
[M+H-H2O]+ 246.11640 157.0
[M+HCOO]- 308.11734 175.0
[M+CH3COO]- 322.13299 194.8
[M+Na-2H]- 284.09381 159.4
[M]+ 263.11859 165.4
[M]- 263.11969 165.4
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