CID 6440810

Scytophycin e

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

3
References

27
Patents

821.52893 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 822.53621 302.3
[M+Na]+ 844.51815 304.2
[M-H]- 820.52165 303.0
[M+NH4]+ 839.56275 302.9
[M+K]+ 860.49209 286.3
[M+H-H2O]+ 804.52619 278.2
[M+HCOO]- 866.52713 303.4
[M+CH3COO]- 880.54278 301.9
[M+Na-2H]- 842.50360 327.2
[M]+ 821.52838 322.9
[M]- 821.52948 322.9
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