CID 21637907

Scytophycin a

Structural Information

Molecular Formula
C45H75NO12
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](C/C=C(/C=C/C(=O)O[C@@H]1[C@@H](C)[C@H]([C@@H](C)CCC([C@H](C)[C@@H]([C@H](C)/C=C/N(C)C=O)OC)O)O)\C)O)OC)OC)OC
InChI
InChI=1S/C45H75NO12/c1-28-15-18-34(48)23-35-13-12-14-36(57-35)24-39(53-9)45(26-56-45)40(54-10)25-38(52-8)32(5)44(58-41(50)20-16-28)33(6)42(51)29(2)17-19-37(49)31(4)43(55-11)30(3)21-22-46(7)27-47/h12-13,15-16,20-22,27,29-40,42-44,48-49,51H,14,17-19,23-26H2,1-11H3/b20-16+,22-21+,28-15+/t29-,30+,31-,32-,33-,34-,35-,36-,37?,38+,39-,40-,42-,43+,44-,45-/m0/s1
InChIKey
CYZZFSCFKCNCLO-XMPFBODESA-N
Compound name
N-[(E,3R,4R,5S,9S,10S,11S)-6,10-dihydroxy-11-[(1S,3S,4S,5S,7R,8S,9R,12E,14E,17S,19R)-17-hydroxy-3,5,7-trimethoxy-8,14-dimethyl-11-oxospiro[10,23-dioxabicyclo[17.3.1]tricosa-12,14,20-triene-4,2'-oxirane]-9-yl]-4-methoxy-3,5,9-trimethyldodec-1-enyl]-N-methylformamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

35
Patents

821.52893 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 822.53621 283.1
[M+Na]+ 844.51815 287.2
[M-H]- 820.52165 284.4
[M+NH4]+ 839.56275 284.6
[M+K]+ 860.49209 269.6
[M+H-H2O]+ 804.52619 259.7
[M+HCOO]- 866.52713 285.5
[M+CH3COO]- 880.54278 297.8
[M+Na-2H]- 842.50360 309.7
[M]+ 821.52838 303.3
[M]- 821.52948 303.3
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