CID 129320366

S-formylbacillithiol

Structural Information

Molecular Formula
C14H22N2O11S
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](CSC=O)N)O)O)O
InChI
InChI=1S/C14H22N2O11S/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/h4-7,9-11,14,17,21-22H,1-3,15H2,(H,16,23)(H,19,20)(H,24,25)/t5-,6-,7+,9+,10+,11+,14-/m0/s1
InChIKey
SOOGTEYDSDIDIU-PDOSMWEUSA-N
Compound name
(2S)-2-[(2R,3R,4R,5S,6R)-3-[[(2R)-2-amino-3-formylsulfanylpropanoyl]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

426.09442 Da
Monoisotopic Mass

-5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.10170 188.3
[M+Na]+ 449.08364 186.7
[M-H]- 425.08714 183.2
[M+NH4]+ 444.12824 191.4
[M+K]+ 465.05758 187.5
[M+H-H2O]+ 409.09168 180.8
[M+HCOO]- 471.09262 192.1
[M+CH3COO]- 485.10827 222.6
[M+Na-2H]- 447.06909 181.8
[M]+ 426.09387 188.0
[M]- 426.09497 188.0
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.