CID 9577442

Antibiotic 6108a1

Structural Information

Molecular Formula
C33H55N3O9
SMILES
CCC1C(C2C(O2)(/C=C/C(=O)C(CC(C(C(C(CC(=O)O1)O)C)OC3C(C(CC(O3)C)N(C)C)O)C/C=N/NC(=O)C)C)C)C
InChI
InChI=1S/C33H55N3O9/c1-10-27-21(5)31-33(7,45-31)13-11-25(38)18(2)15-23(12-14-34-35-22(6)37)30(20(4)26(39)17-28(40)43-27)44-32-29(41)24(36(8)9)16-19(3)42-32/h11,13-14,18-21,23-24,26-27,29-32,39,41H,10,12,15-17H2,1-9H3,(H,35,37)/b13-11+,34-14+
InChIKey
BEYPIGLXIHAEAA-YSGQLIDXSA-N
Compound name
N-[(E)-2-[(14E)-9-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-7-hydroxy-2,8,12,16-tetramethyl-5,13-dioxo-4,17-dioxabicyclo[14.1.0]heptadec-14-en-10-yl]ethylideneamino]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

637.39386 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 638.40114 248.1
[M+Na]+ 660.38308 250.9
[M-H]- 636.38658 255.6
[M+NH4]+ 655.42768 241.9
[M+K]+ 676.35702 253.7
[M+H-H2O]+ 620.39112 247.2
[M+HCOO]- 682.39206 253.5
[M+CH3COO]- 696.40771 277.7
[M+Na-2H]- 658.36853 240.6
[M]+ 637.39331 252.7
[M]- 637.39441 252.7
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

No patent data available for this compound.