CID 46224552

Arseno-mycothiol

Structural Information

Molecular Formula
C17H31AsN2O15S
SMILES
CC(=O)N[C@@H](CS[As](=O)(O)O)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/C17H31AsN2O15S/c1-4(22)19-5(3-36-18(31,32)33)16(30)20-7-9(24)8(23)6(2-21)34-17(7)35-15-13(28)11(26)10(25)12(27)14(15)29/h5-15,17,21,23-29H,2-3H2,1H3,(H,19,22)(H,20,30)(H2,31,32,33)/t5-,6+,7+,8+,9+,10?,11-,12+,13+,14+,15?,17+/m0/s1
InChIKey
UFFVRAZTLALLGR-MGQAWMCHSA-N
Compound name
[(2R)-2-acetamido-3-[[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyoxan-3-yl]amino]-3-oxopropyl]sulfanylarsonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

610.0661 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 611.07338 212.8
[M+Na]+ 633.05532 214.9
[M+NH4]+ 628.09992 213.9
[M+K]+ 649.02926 215.3
[M-H]- 609.05882 206.2
[M+Na-2H]- 631.04077 233.1
[M]+ 610.06555 211.7
[M]- 610.06665 211.7
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.