CID 70677428

Lyngbyabellin n

Structural Information

Molecular Formula
C40H58Cl2N4O11S2
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)OC(=O)C[C@H]([C@H](CC(C)C)NC(=O)[C@H](C(C)C)N(C)C)OC(=O)C)CCCC(C)(Cl)Cl
InChI
InChI=1S/C40H58Cl2N4O11S2/c1-20(2)15-25(43-34(49)32(21(3)4)46(10)11)29(54-24(8)47)16-31(48)55-30-17-53-38(51)26-18-59-36(45-26)33(22(5)6)57-37(50)23(7)28(13-12-14-40(9,41)42)56-39(52)27-19-58-35(30)44-27/h18-23,25,28-30,32-33H,12-17H2,1-11H3,(H,43,49)/t23-,25-,28-,29+,30+,32-,33-/m0/s1
InChIKey
SCYRNRIZFGMUSB-STOGWRBBSA-N
Compound name
[(5R,12S,13S,16S)-12-(4,4-dichloropentyl)-13-methyl-2,10,14-trioxo-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)-tetraen-5-yl] (3R,4S)-3-acetyloxy-4-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-6-methylheptanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

904.29205 Da
Monoisotopic Mass

8.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 905.29933 243.0
[M+Na]+ 927.28127 249.7
[M-H]- 903.28477 247.8
[M+NH4]+ 922.32587 247.7
[M+K]+ 943.25521 237.2
[M+H-H2O]+ 887.28931 227.1
[M+HCOO]- 949.29025 249.0
[M+CH3COO]- 963.30590 307.5
[M+Na-2H]- 925.26672 264.9
[M]+ 904.29150 279.4
[M]- 904.29260 279.4
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

patents stripe