CID 444940

Bulgecin a

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+/m0/s1
InChIKey
RPNZWZDLNYCCIG-HMMVDTEZSA-N
Compound name
2-[[(2S,4S,5R)-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
2
Annotation Hits

8
References

15
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 208.6
[M+Na]+ 574.09832 211.9
[M-H]- 550.10182 204.6
[M+NH4]+ 569.14292 209.6
[M+K]+ 590.07226 209.5
[M+H-H2O]+ 534.10636 196.4
[M+HCOO]- 596.10730 211.9
[M+CH3COO]- 610.12295 237.8
[M+Na-2H]- 572.08377 225.3
[M]+ 551.10855 217.2
[M]- 551.10965 217.2
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