CID 155801653

Lyngbyabellin m

Structural Information

Molecular Formula
C25H34Cl2N2O8S2
SMILES
CCOC(=O)C1=CSC(=N1)[C@H](COC(=O)C2=CSC(=N2)[C@@H](C(C)C)OC(=O)[C@@H](C)[C@H](CCCC(C)(Cl)Cl)O)O
InChI
InChI=1S/C25H34Cl2N2O8S2/c1-6-35-23(33)15-11-38-20(28-15)18(31)10-36-24(34)16-12-39-21(29-16)19(13(2)3)37-22(32)14(4)17(30)8-7-9-25(5,26)27/h11-14,17-19,30-31H,6-10H2,1-5H3/t14-,17-,18-,19+/m0/s1
InChIKey
BHRUFZXHQAOGJV-UDTPNQRGSA-N
Compound name
ethyl 2-[(1S)-2-[2-[(1R)-1-[(2S,3S)-7,7-dichloro-3-hydroxy-2-methyloctanoyl]oxy-2-methylpropyl]-1,3-thiazole-4-carbonyl]oxy-1-hydroxyethyl]-1,3-thiazole-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

624.11334 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 625.12062 230.4
[M+Na]+ 647.10256 231.1
[M-H]- 623.10606 232.6
[M+NH4]+ 642.14716 234.0
[M+K]+ 663.07650 229.3
[M+H-H2O]+ 607.11060 226.9
[M+HCOO]- 669.11154 223.1
[M+CH3COO]- 683.12719 248.7
[M+Na-2H]- 645.08801 221.4
[M]+ 624.11279 244.8
[M]- 624.11389 244.8
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.