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

1
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

patents stripe