CID 135499489

(2s)-n-[(2e,4z,6s,7r)-7-[(2s,3s,4r,5r)-3,4-dihydroxy-5-[(1e,3e,5e)-7-(4-hydroxy-2-oxo-1h-pyridin-3-yl)-6-methyl-7-oxo-hepta-1,3,5-trienyl]tetrahydrofuran-2-yl]-6-methoxy-5-methyl-octa-2,4-dienyl]-2-methoxy-2-[(2s,3r,4r,6s)-2,3,4-trihydroxy-5,5-dimethyl-6-[(1e,3e)-penta-1,3-dienyl]tetrahydropyran-2-yl]acetamide

Structural Information

Molecular Formula
C42H58N2O13
SMILES
C/C=C/C=C/[C@H]1C([C@H]([C@H]([C@](O1)([C@@H](C(=O)NC/C=C/C=C(/C)\[C@H]([C@@H](C)[C@H]2[C@H]([C@H]([C@H](O2)/C=C/C=C/C=C(\C)/C(=O)C3=C(C=CNC3=O)O)O)O)OC)OC)O)O)O)(C)C
InChI
InChI=1S/C42H58N2O13/c1-9-10-12-20-29-41(5,6)36(49)37(50)42(53,57-29)38(55-8)40(52)43-22-16-15-18-25(3)34(54-7)26(4)35-33(48)32(47)28(56-35)19-14-11-13-17-24(2)31(46)30-27(45)21-23-44-39(30)51/h9-21,23,26,28-29,32-38,47-50,53H,22H2,1-8H3,(H,43,52)(H2,44,45,51)/b10-9+,13-11+,16-15+,19-14+,20-12+,24-17+,25-18-/t26-,28-,29+,32+,33+,34-,35+,36+,37-,38-,42+/m1/s1
InChIKey
OSSNOHKPFXWWAH-XTGUVSEPSA-N
Compound name
(2S)-N-[(2E,4Z,6S,7R)-7-[(2S,3S,4R,5R)-3,4-dihydroxy-5-[(1E,3E,5E)-7-(4-hydroxy-2-oxo-1H-pyridin-3-yl)-6-methyl-7-oxohepta-1,3,5-trienyl]oxolan-2-yl]-6-methoxy-5-methylocta-2,4-dienyl]-2-methoxy-2-[(2S,3R,4R,6S)-2,3,4-trihydroxy-5,5-dimethyl-6-[(1E,3E)-penta-1,3-dienyl]oxan-2-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

798.39386 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 799.40114 255.3
[M+Na]+ 821.38308 256.3
[M-H]- 797.38658 256.7
[M+NH4]+ 816.42768 256.9
[M+K]+ 837.35702 249.0
[M+H-H2O]+ 781.39112 240.6
[M+HCOO]- 843.39206 258.2
[M+CH3COO]- 857.40771 293.2
[M+Na-2H]- 819.36853 280.2
[M]+ 798.39331 272.0
[M]- 798.39441 272.0
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.