CID 54689517

2(1h)-pyridinone, 5-[(2r,6s)-2,6-dihydroxy-4-oxocyclohexyl]-4-hydroxy-3-[(6r)-tetrahydro-5-methyl-6-[(1e)-1,3,5-trimethyl-1-heptenyl]-2h-pyran-2-yl]-

Structural Information

Molecular Formula
C27H41NO6
SMILES
CCC(C)CC(C)/C=C(\C)/[C@H]1C(CCC(O1)C2=C(C(=CNC2=O)C3[C@@H](CC(=O)C[C@@H]3O)O)O)C
InChI
InChI=1S/C27H41NO6/c1-6-14(2)9-15(3)10-17(5)26-16(4)7-8-22(34-26)24-25(32)19(13-28-27(24)33)23-20(30)11-18(29)12-21(23)31/h10,13-16,20-23,26,30-31H,6-9,11-12H2,1-5H3,(H2,28,32,33)/b17-10+/t14?,15?,16?,20-,21+,22?,23?,26-/m1/s1
InChIKey
DZJAAHBYWSJLHU-SIIJCNTOSA-N
Compound name
5-[(2R,6S)-2,6-dihydroxy-4-oxocyclohexyl]-3-[(6R)-6-[(E)-4,6-dimethyloct-2-en-2-yl]-5-methyloxan-2-yl]-4-hydroxy-1H-pyridin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

475.2934 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 476.30068 219.2
[M+Na]+ 498.28262 220.2
[M-H]- 474.28612 221.4
[M+NH4]+ 493.32722 221.6
[M+K]+ 514.25656 216.3
[M+H-H2O]+ 458.29066 210.5
[M+HCOO]- 520.29160 222.0
[M+CH3COO]- 534.30725 236.6
[M+Na-2H]- 496.26807 207.8
[M]+ 475.29285 213.6
[M]- 475.29395 213.6
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.