CID 146037066

Ergothioneyl-alpha-d-lincosamide

Structural Information

Molecular Formula
C17H31N4O7S
SMILES
C[C@H]([C@H]([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)SC2=NC=C(N2)C[C@@H](C(=O)O)[N+](C)(C)C)O)O)O)N)O
InChI
InChI=1S/C17H30N4O7S/c1-7(22)10(18)14-12(24)11(23)13(25)16(28-14)29-17-19-6-8(20-17)5-9(15(26)27)21(2,3)4/h6-7,9-14,16,22-25H,5,18H2,1-4H3,(H-,19,20,26,27)/p+1/t7-,9+,10-,11+,12-,13-,14-,16-/m1/s1
InChIKey
MZDFOQLXMBUKGA-KSZMXYAJSA-O
Compound name
[(1S)-2-[2-[(2R,3R,4S,5R,6R)-6-[(1R,2R)-1-amino-2-hydroxypropyl]-3,4,5-trihydroxyoxan-2-yl]sulfanyl-1H-imidazol-5-yl]-1-carboxyethyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

435.19135 Da
Monoisotopic Mass

-4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 436.19863 193.3
[M+Na]+ 458.18057 193.0
[M-H]- 434.18407 190.7
[M+NH4]+ 453.22517 196.4
[M+K]+ 474.15451 186.1
[M+H-H2O]+ 418.18861 189.6
[M+HCOO]- 480.18955 194.0
[M+CH3COO]- 494.20520 217.3
[M+Na-2H]- 456.16602 190.4
[M]+ 435.19080 188.5
[M]- 435.19190 188.5
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.