CID 11953886

S-formylmycothiol

Structural Information

Molecular Formula
C18H30N2O13S
SMILES
CC(=O)N[C@@H](CSC=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/C18H30N2O13S/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/h4,6-16,18,21,24-30H,2-3H2,1H3,(H,19,23)(H,20,31)/t6-,7+,8+,9+,10+,11?,12-,13+,14+,15+,16?,18+/m0/s1
InChIKey
JFPVMCRFDBEEHF-JPFSBEFCSA-N
Compound name
S-[(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] methanethioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

514.14685 Da
Monoisotopic Mass

-5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 515.15413 213.4
[M+Na]+ 537.13607 214.9
[M-H]- 513.13957 208.6
[M+NH4]+ 532.18067 214.0
[M+K]+ 553.11001 212.5
[M+H-H2O]+ 497.14411 201.9
[M+HCOO]- 559.14505 216.2
[M+CH3COO]- 573.16070 239.3
[M+Na-2H]- 535.12152 239.8
[M]+ 514.14630 222.6
[M]- 514.14740 222.6
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