CID 23428136

19-o-deme-scytophycin c

Structural Information

Molecular Formula
C44H73NO11
SMILES
C[C@H]1[C@@H](C[C@@H]([C@@H]([C@H](C[C@@H]2CC=C[C@H](O2)C[C@H](C/C=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)OC)C)OC)O
InChI
InChI=1S/C44H73NO11/c1-27-15-18-34(47)23-35-13-12-14-36(55-35)24-39(52-9)32(6)40(53-10)25-38(49)31(5)44(56-41(50)20-16-27)33(7)42(51)28(2)17-19-37(48)30(4)43(54-11)29(3)21-22-45(8)26-46/h12-13,15-16,20-22,26,28-36,38-40,42-44,47,49,51H,14,17-19,23-25H2,1-11H3/b20-16+,22-21+,27-15+/t28-,29+,30-,31-,32+,33-,34-,35-,36-,38+,39-,40-,42-,43+,44-/m0/s1
InChIKey
MVOGRRKBWLHPTF-FUNNEDHOSA-N
Compound name
N-[(E,3R,4R,5R,9S,10S,11S)-11-[(1S,3S,4S,5S,7R,8S,9S,12E,14E,17S,19R)-7,17-dihydroxy-3,5-dimethoxy-4,8,14-trimethyl-11-oxo-10,23-dioxabicyclo[17.3.1]tricosa-12,14,20-trien-9-yl]-10-hydroxy-4-methoxy-3,5,9-trimethyl-6-oxododec-1-enyl]-N-methylformamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

791.5184 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 792.52568 298.6
[M+Na]+ 814.50762 300.8
[M-H]- 790.51112 299.3
[M+NH4]+ 809.55222 299.4
[M+K]+ 830.48156 283.0
[M+H-H2O]+ 774.51566 274.4
[M+HCOO]- 836.51660 299.9
[M+CH3COO]- 850.53225 297.3
[M+Na-2H]- 812.49307 323.5
[M]+ 791.51785 320.1
[M]- 791.51895 320.1
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.