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 215.7
[M+Na]+ 633.05532 216.6
[M-H]- 609.05882 211.2
[M+NH4]+ 628.09992 215.9
[M+K]+ 649.02926 214.5
[M+H-H2O]+ 593.06336 203.8
[M+HCOO]- 655.06430 218.2
[M+CH3COO]- 669.07995 245.2
[M+Na-2H]- 631.04077 241.7
[M]+ 610.06555 221.7
[M]- 610.06665 221.7
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.