CID 54691486

Funiculosine

Structural Information

Molecular Formula
C27H41NO7
SMILES
CC[C@@H](C)C[C@H](C)/C=C(\C)/[C@@H]1C(=CCC(O1)C2=C(C(=CN(C2=O)C)C3[C@H]([C@@H]([C@@H]([C@@H]3O)O)O)O)O)C
InChI
InChI=1S/C27H41NO7/c1-7-13(2)10-14(3)11-16(5)26-15(4)8-9-18(35-26)20-21(29)17(12-28(6)27(20)34)19-22(30)24(32)25(33)23(19)31/h8,11-14,18-19,22-26,29-33H,7,9-10H2,1-6H3/b16-11+/t13-,14+,18?,19?,22-,23-,24-,25+,26+/m1/s1
InChIKey
UTZTYDYZCJIRLN-ZPXUAEPASA-N
Compound name
3-[(6S)-6-[(E,4S,6R)-4,6-dimethyloct-2-en-2-yl]-5-methyl-3,6-dihydro-2H-pyran-2-yl]-4-hydroxy-1-methyl-5-[(2R,3S,4R,5R)-2,3,4,5-tetrahydroxycyclopentyl]pyridin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

491.2883 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 492.29558 222.9
[M+Na]+ 514.27752 229.8
[M+NH4]+ 509.32212 224.2
[M+K]+ 530.25146 230.2
[M-H]- 490.28102 223.6
[M+Na-2H]- 512.26297 219.4
[M]+ 491.28775 223.5
[M]- 491.28885 223.5
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

No patent data available for this compound.