CID 146684793

7-ome-29-oac-scytophycin b

Structural Information

Molecular Formula
C47H75NO13
SMILES
C[C@H]1[C@@H](C[C@@H]([C@]2(CO2)[C@H](C[C@@H]3CC=C[C@H](O3)C[C@H](CC=C(/C=C/C(=O)O[C@@H]1[C@@H](C)[C@H]([C@@H](C)CCC(=O)[C@H](C)[C@@H]([C@H](C)/C=C/N(C)C=O)OC(=O)C)O)C)OC)OC)OC)OC
InChI
InChI=1S/C47H75NO13/c1-29-16-19-36(54-9)24-37-14-13-15-38(60-37)25-41(56-11)47(27-58-47)42(57-12)26-40(55-10)33(5)46(61-43(52)21-17-29)34(6)44(53)30(2)18-20-39(51)32(4)45(59-35(7)50)31(3)22-23-48(8)28-49/h13-14,16-17,21-23,28,30-34,36-38,40-42,44-46,53H,15,18-20,24-27H2,1-12H3/b21-17+,23-22+,29-16?/t30-,31+,32-,33-,34-,36-,37-,38-,40+,41-,42-,44-,45+,46-,47-/m0/s1
InChIKey
IAGFSHQIORKUKX-UVLRBNAQSA-N
Compound name
[(E,3R,4R,5R,9S,10S,11S)-1-[formyl(methyl)amino]-10-hydroxy-3,5,9-trimethyl-6-oxo-11-[(1S,3S,4S,5S,7R,8S,9R,12E,17S,19R)-3,5,7,17-tetramethoxy-8,14-dimethyl-11-oxospiro[10,23-dioxabicyclo[17.3.1]tricosa-12,14,20-triene-4,2'-oxirane]-9-yl]dodec-1-en-4-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

861.52386 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 862.53114 288.5
[M+Na]+ 884.51308 292.1
[M-H]- 860.51658 291.0
[M+NH4]+ 879.55768 290.1
[M+K]+ 900.48702 273.0
[M+H-H2O]+ 844.52112 265.0
[M+HCOO]- 906.52206 290.8
[M+CH3COO]- 920.53771 306.8
[M+Na-2H]- 882.49853 315.3
[M]+ 861.52331 310.0
[M]- 861.52441 310.0
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.