CID 6438468

Diffusomycin

Structural Information

Molecular Formula
C35H49N3O9
SMILES
C[C@H]1C(=O)N(C2([C@@]1([C@H](C[C@@H](C)C(/C=C/C=C/CNC(=O)C(C)(C)C(/C(=C\C=C/C=C/CC3=CN=CO3)/C)O)O)OC)O)COC2=O)C
InChI
InChI=1S/C35H49N3O9/c1-23(15-11-8-9-12-16-26-20-36-22-47-26)29(40)33(4,5)31(42)37-18-14-10-13-17-27(39)24(2)19-28(45-7)35(44)25(3)30(41)38(6)34(35)21-46-32(34)43/h8-15,17,20,22,24-25,27-29,39-40,44H,16,18-19,21H2,1-7H3,(H,37,42)/b11-8-,12-9+,14-10+,17-13+,23-15-/t24-,25+,27?,28+,29?,34?,35-/m1/s1
InChIKey
ZZNSFVQRQDZGGX-KXXCBVSKSA-N
Compound name
(4Z,6Z,8E)-3-hydroxy-N-[(2E,4E,7R,9S)-6-hydroxy-9-[(7R,8S)-8-hydroxy-5,7-dimethyl-3,6-dioxo-2-oxa-5-azaspiro[3.4]octan-8-yl]-9-methoxy-7-methylnona-2,4-dienyl]-2,2,4-trimethyl-10-(1,3-oxazol-5-yl)deca-4,6,8-trienamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

20
References

44
Patents

655.34686 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 656.35414 265.6
[M+Na]+ 678.33608 259.8
[M-H]- 654.33958 266.5
[M+NH4]+ 673.38068 258.8
[M+K]+ 694.31002 262.4
[M+H-H2O]+ 638.34412 256.2
[M+HCOO]- 700.34506 266.7
[M+CH3COO]- 714.36071 267.0
[M+Na-2H]- 676.32153 254.5
[M]+ 655.34631 276.9
[M]- 655.34741 276.9
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.