CID 71301082

Bulgecin a monosodium salt

Structural Information

Molecular Formula
C16H29N3O14S2
SMILES
CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2C[C@@H](N[C@H]2CO)C(=O)NCCS(=O)(=O)O)CO)OS(=O)(=O)O)O
InChI
InChI=1S/C16H29N3O14S2/c1-7(22)18-12-13(23)14(33-35(28,29)30)11(6-21)32-16(12)31-10-4-8(19-9(10)5-20)15(24)17-2-3-34(25,26)27/h8-14,16,19-21,23H,2-6H2,1H3,(H,17,24)(H,18,22)(H,25,26,27)(H,28,29,30)/t8-,9+,10+,11-,12-,13-,14-,16-/m1/s1
InChIKey
RPNZWZDLNYCCIG-QUNNEVIRSA-N
Compound name
2-[[(2R,4S,5S)-4-[(2R,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-sulfooxyoxan-2-yl]oxy-5-(hydroxymethyl)pyrrolidine-2-carbonyl]amino]ethanesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

551.1091 Da
Monoisotopic Mass

-7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 552.11638 209.0
[M+Na]+ 574.09832 213.0
[M+NH4]+ 569.14292 210.5
[M+K]+ 590.07226 211.4
[M-H]- 550.10182 202.8
[M+Na-2H]- 572.08377 226.3
[M]+ 551.10855 208.3
[M]- 551.10965 208.3
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.