CID 441148

Mycothiol

Structural Information

Molecular Formula
C17H30N2O12S
SMILES
CC(=O)N[C@@H](CS)C(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OC2[C@@H]([C@H](C([C@H]([C@H]2O)O)O)O)O)CO)O)O
InChI
InChI=1S/C17H30N2O12S/c1-4(21)18-5(3-32)16(29)19-7-9(23)8(22)6(2-20)30-17(7)31-15-13(27)11(25)10(24)12(26)14(15)28/h5-15,17,20,22-28,32H,2-3H2,1H3,(H,18,21)(H,19,29)/t5-,6+,7+,8+,9+,10?,11-,12+,13+,14+,15?,17+/m0/s1
InChIKey
MQBCDKMPXVYCGO-MGQAWMCHSA-N
Compound name
(2R)-2-acetamido-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

222
References

458
Patents

486.15195 Da
Monoisotopic Mass

-5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 487.15923 210.3
[M+Na]+ 509.14117 212.3
[M-H]- 485.14467 205.4
[M+NH4]+ 504.18577 211.1
[M+K]+ 525.11511 210.0
[M+H-H2O]+ 469.14921 198.8
[M+HCOO]- 531.15015 213.4
[M+CH3COO]- 545.16580 234.2
[M+Na-2H]- 507.12662 237.0
[M]+ 486.15140 220.5
[M]- 486.15250 220.5
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