CID 46224555

S-nitrosomycothiol

Structural Information

Molecular Formula
C17H29N3O13S
SMILES
CC(=O)N[C@@H](CSN=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/C17H29N3O13S/c1-4(22)18-5(3-34-20-31)16(30)19-7-9(24)8(23)6(2-21)32-17(7)33-15-13(28)11(26)10(25)12(27)14(15)29/h5-15,17,21,23-29H,2-3H2,1H3,(H,18,22)(H,19,30)/t5-,6+,7+,8+,9+,10?,11-,12+,13+,14+,15?,17+/m0/s1
InChIKey
SRWNXRWNXKQRNS-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-nitrososulfanylpropanamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

17
Patents

515.1421 Da
Monoisotopic Mass

-6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 516.14938 215.6
[M+Na]+ 538.13132 216.6
[M-H]- 514.13482 210.8
[M+NH4]+ 533.17592 216.1
[M+K]+ 554.10526 215.2
[M+H-H2O]+ 498.13936 204.0
[M+HCOO]- 560.14030 218.3
[M+CH3COO]- 574.15595 244.0
[M+Na-2H]- 536.11677 243.4
[M]+ 515.14155 226.2
[M]- 515.14265 226.2
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

patents stripe