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 221.6
[M+Na]+ 514.27752 224.8
[M-H]- 490.28102 224.3
[M+NH4]+ 509.32212 225.3
[M+K]+ 530.25146 221.7
[M+H-H2O]+ 474.28556 214.9
[M+HCOO]- 536.28650 226.5
[M+CH3COO]- 550.30215 239.3
[M+Na-2H]- 512.26297 208.4
[M]+ 491.28775 220.9
[M]- 491.28885 220.9
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