CID 129320330

S-(hydroxymethyl)bacillithiol

Structural Information

Molecular Formula
C14H24N2O11S
SMILES
C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H](CC(=O)O)C(=O)O)NC(=O)[C@H](CSCO)N)O)O)O
InChI
InChI=1S/C14H24N2O11S/c15-5(3-28-4-18)12(23)16-9-11(22)10(21)7(2-17)27-14(9)26-6(13(24)25)1-8(19)20/h5-7,9-11,14,17-18,21-22H,1-4,15H2,(H,16,23)(H,19,20)(H,24,25)/t5-,6-,7+,9+,10+,11+,14-/m0/s1
InChIKey
IFTMXGMCCGLTEN-PDOSMWEUSA-N
Compound name
(2S)-2-[(2R,3R,4R,5S,6R)-3-[[(2R)-2-amino-3-(hydroxymethylsulfanyl)propanoyl]amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanedioic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

428.11008 Da
Monoisotopic Mass

-6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.11736 191.1
[M+Na]+ 451.09930 189.0
[M+NH4]+ 446.14390 208.4
[M+K]+ 467.07324 192.7
[M-H]- 427.10280 184.7
[M+Na-2H]- 449.08475 183.3
[M]+ 428.10953 187.9
[M]- 428.11063 187.9
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

No patent data available for this compound.