CID 70677297

Lyngbyabellin l

Structural Information

Molecular Formula
C23H29ClN2O7S2
SMILES
C[C@H]1[C@@H](OC(=O)C2=CSC(=N2)[C@@H](COC(=O)C3=CSC(=N3)[C@@H](OC1=O)C(C)C)O)CCC[C@@H](C)Cl
InChI
InChI=1S/C23H29ClN2O7S2/c1-11(2)18-20-26-14(9-35-20)22(29)31-8-16(27)19-25-15(10-34-19)23(30)32-17(7-5-6-12(3)24)13(4)21(28)33-18/h9-13,16-18,27H,5-8H2,1-4H3/t12-,13+,16-,17+,18+/m1/s1
InChIKey
MBWMZYZBCQWQOJ-VGVSJJQXSA-N
Compound name
(5R,12S,13S,16S)-12-[(4R)-4-chloropentyl]-5-hydroxy-13-methyl-16-propan-2-yl-3,11,15-trioxa-7,18-dithia-20,21-diazatricyclo[15.2.1.16,9]henicosa-1(19),6(21),8,17(20)-tetraene-2,10,14-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

544.1105 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 545.11778 221.6
[M+Na]+ 567.09972 229.9
[M-H]- 543.10322 223.3
[M+NH4]+ 562.14432 226.5
[M+K]+ 583.07366 230.2
[M+H-H2O]+ 527.10776 225.3
[M+HCOO]- 589.10870 217.3
[M+CH3COO]- 603.12435 236.5
[M+Na-2H]- 565.08517 216.2
[M]+ 544.10995 231.8
[M]- 544.11105 231.8
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.