CID 20054860

Celesticetin a

Structural Information

Molecular Formula
C24H36N2O9S
SMILES
C[C@H]([C@H]([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)SCCOC(=O)C2=CC=CC=C2O)O)O)O)NC(=O)[C@@H]3CCCN3C)OC
InChI
InChI=1S/C24H36N2O9S/c1-13(33-3)17(25-22(31)15-8-6-10-26(15)2)21-19(29)18(28)20(30)24(35-21)36-12-11-34-23(32)14-7-4-5-9-16(14)27/h4-5,7,9,13,15,17-21,24,27-30H,6,8,10-12H2,1-3H3,(H,25,31)/t13-,15+,17-,18+,19-,20-,21-,24-/m1/s1
InChIKey
VMSQKUCYEMOKMM-PBZRRIJCSA-N
Compound name
2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(1R,2R)-2-methoxy-1-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]propyl]oxan-2-yl]sulfanylethyl 2-hydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

182
Patents

528.2142 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 529.22148 221.0
[M+Na]+ 551.20342 223.3
[M+NH4]+ 546.24802 221.5
[M+K]+ 567.17736 224.2
[M-H]- 527.20692 220.8
[M+Na-2H]- 549.18887 218.0
[M]+ 528.21365 220.7
[M]- 528.21475 220.7
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