CID 5327116

Desacetylmycothiol

Structural Information

Molecular Formula
C15H28N2O11S
SMILES
C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC2[C@@H]([C@H](C([C@H]([C@H]2O)O)O)O)O)NC(=O)[C@H](CS)N)O)O)O
InChI
InChI=1S/C15H28N2O11S/c16-3(2-29)14(26)17-5-7(20)6(19)4(1-18)27-15(5)28-13-11(24)9(22)8(21)10(23)12(13)25/h3-13,15,18-25,29H,1-2,16H2,(H,17,26)/t3-,4+,5+,6+,7+,8?,9-,10+,11+,12+,13?,15+/m0/s1
InChIKey
ZGXSCMBZZVXWGF-GGKYFZEDSA-N
Compound name
(2R)-2-amino-N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyoxan-3-yl]-3-sulfanylpropanamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

444.1414 Da
Monoisotopic Mass

-5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.14868 194.3
[M+Na]+ 467.13062 193.3
[M-H]- 443.13412 189.0
[M+NH4]+ 462.17522 195.9
[M+K]+ 483.10456 192.9
[M+H-H2O]+ 427.13866 187.6
[M+HCOO]- 489.13960 192.6
[M+CH3COO]- 503.15525 225.6
[M+Na-2H]- 465.11607 229.8
[M]+ 444.14085 189.3
[M]- 444.14195 189.3
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.