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

36
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

literature stripe

Patent stripe

patents stripe