CID 155802151

7-ome-scytophycin b

Structural Information

Molecular Formula
C46H75NO12
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)OC)OC)OC)OC
InChI
InChI=1S/C46H75NO12/c1-29-16-19-35(52-8)24-36-14-13-15-37(58-36)25-40(54-10)46(27-57-46)41(55-11)26-39(53-9)33(5)45(59-42(50)21-17-29)34(6)43(51)30(2)18-20-38(49)32(4)44(56-12)31(3)22-23-47(7)28-48/h13-14,16-17,21-23,28,30-37,39-41,43-45,51H,15,18-20,24-27H2,1-12H3/b21-17+,23-22+,29-16?/t30-,31+,32-,33-,34-,35-,36-,37-,39+,40-,41-,43-,44+,45-,46-/m0/s1
InChIKey
KCNFUDIOBWGOFU-BCAVVCLJSA-N
Compound name
N-[(E,3R,4R,5R,9S,10S,11S)-10-hydroxy-4-methoxy-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-enyl]-N-methylformamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

833.52893 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 834.53621 286.4
[M+Na]+ 856.51815 290.5
[M-H]- 832.52165 288.0
[M+NH4]+ 851.56275 287.9
[M+K]+ 872.49209 271.6
[M+H-H2O]+ 816.52619 263.1
[M+HCOO]- 878.52713 288.7
[M+CH3COO]- 892.54278 302.6
[M+Na-2H]- 854.50360 312.6
[M]+ 833.52838 306.8
[M]- 833.52948 306.8
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.