CID 14782637

6-oh-7-ome-scytophycin e

Structural Information

Molecular Formula
C46H77NO13
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@H](/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)OC)CO)OC)OC
InChI
InChI=1S/C46H77NO13/c1-28-16-19-43(52)60-46(33(6)44(53)29(2)17-18-37(50)31(4)45(58-12)30(3)20-21-47(7)27-49)32(5)39(54-8)25-41(56-10)36(26-48)40(55-9)23-34-14-13-15-35(59-34)24-42(57-11)38(51)22-28/h13,15-16,19-22,27,29-36,38-42,44-46,48,51,53H,14,17-18,23-26H2,1-12H3/b19-16+,21-20+,28-22+/t29-,30+,31-,32-,33-,34-,35-,36+,38-,39+,40-,41-,42+,44-,45+,46-/m0/s1
InChIKey
HKSURPHWRMGDOZ-NKHCFBCYSA-N
Compound name
N-[(E,3R,4R,5R,9S,10S,11S)-10-hydroxy-11-[(1S,3S,4R,5S,7R,8S,9R,12E,14E,16S,17R,19R)-16-hydroxy-4-(hydroxymethyl)-3,5,7,17-tetramethoxy-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

1
References

20
Patents

851.5395 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 852.54678 305.5
[M+Na]+ 874.52872 307.3
[M-H]- 850.53222 306.4
[M+NH4]+ 869.57332 306.1
[M+K]+ 890.50266 289.0
[M+H-H2O]+ 834.53676 281.8
[M+HCOO]- 896.53770 306.5
[M+CH3COO]- 910.55335 307.9
[M+Na-2H]- 872.51417 330.9
[M]+ 851.53895 325.5
[M]- 851.54005 325.5
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