CID 171990438

(e,6r,9e)-9-(chloromethylidene)-n-[[(2s,3s,4r,6s)-2-hydroxy-4-methoxy-6-[[(2r)-4-methoxy-6-oxo-2,3-dihydropyran-2-yl]methyl]-3-methyloxan-2-yl]methyl]-6-methyltetradec-4-en-13-ynamide

Structural Information

Molecular Formula
C31H46ClNO7
SMILES
C[C@H]1[C@@H](C[C@@H](O[C@@]1(CNC(=O)CC/C=C/[C@H](C)CC/C(=C/Cl)/CCCC#C)O)C[C@@H]2CC(=CC(=O)O2)OC)OC
InChI
InChI=1S/C31H46ClNO7/c1-6-7-8-12-24(20-32)15-14-22(2)11-9-10-13-29(34)33-21-31(36)23(3)28(38-5)18-27(40-31)17-26-16-25(37-4)19-30(35)39-26/h1,9,11,19-20,22-23,26-28,36H,7-8,10,12-18,21H2,2-5H3,(H,33,34)/b11-9+,24-20+/t22-,23-,26-,27-,28+,31+/m0/s1
InChIKey
UOAUHJWVKNXERD-UUWRLOJVSA-N
Compound name
(E,6R,9E)-9-(chloromethylidene)-N-[[(2S,3S,4R,6S)-2-hydroxy-4-methoxy-6-[[(2R)-4-methoxy-6-oxo-2,3-dihydropyran-2-yl]methyl]-3-methyloxan-2-yl]methyl]-6-methyltetradec-4-en-13-ynamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

579.29626 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 580.30354 233.4
[M+Na]+ 602.28548 236.8
[M-H]- 578.28898 235.4
[M+NH4]+ 597.33008 235.9
[M+K]+ 618.25942 231.2
[M+H-H2O]+ 562.29352 221.0
[M+HCOO]- 624.29446 234.0
[M+CH3COO]- 638.31011 257.5
[M+Na-2H]- 600.27093 225.8
[M]+ 579.29571 233.6
[M]- 579.29681 233.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.