CID 49787034

S-(hydroxymethyl)mycothiol

Structural Information

Molecular Formula
C18H32N2O13S
SMILES
CC(=O)N[C@@H](CSCO)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/C18H32N2O13S/c1-5(23)19-6(3-34-4-22)17(31)20-8-10(25)9(24)7(2-21)32-18(8)33-16-14(29)12(27)11(26)13(28)15(16)30/h6-16,18,21-22,24-30H,2-4H2,1H3,(H,19,23)(H,20,31)/t6-,7+,8+,9+,10+,11?,12-,13+,14+,15+,16?,18+/m0/s1
InChIKey
QHDGYCVBKYWETJ-JPFSBEFCSA-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-(hydroxymethylsulfanyl)propanamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

516.16254 Da
Monoisotopic Mass

-5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 517.16982 213.9
[M+Na]+ 539.15176 215.4
[M-H]- 515.15526 208.8
[M+NH4]+ 534.19636 214.4
[M+K]+ 555.12570 213.7
[M+H-H2O]+ 499.15980 202.4
[M+HCOO]- 561.16074 216.7
[M+CH3COO]- 575.17639 238.4
[M+Na-2H]- 537.13721 240.4
[M]+ 516.16199 222.9
[M]- 516.16309 222.9
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

No patent data available for this compound.