CID 100983660

A83543c

Structural Information

Molecular Formula
C39H61NO10
SMILES
CC[C@H]1CCC[C@@H]([C@H](C(=O)C2=C[C@H]3[C@@H]4C[C@@H](C[C@H]4C=C[C@H]3[C@@H]2CC(=O)O1)O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)OC)OC)OC)C)O[C@H]6CC[C@@H]([C@H](O6)C)N
InChI
InChI=1S/C39H61NO10/c1-8-24-10-9-11-32(50-34-15-14-31(40)21(3)46-34)20(2)35(42)30-18-28-26(29(30)19-33(41)48-24)13-12-23-16-25(17-27(23)28)49-39-38(45-7)37(44-6)36(43-5)22(4)47-39/h12-13,18,20-29,31-32,34,36-39H,8-11,14-17,19,40H2,1-7H3/t20-,21-,22+,23-,24+,25-,26-,27-,28-,29+,31+,32+,34+,36+,37-,38-,39+/m1/s1
InChIKey
UCIKDXWOTCSOTN-PNXRJMMDSA-N
Compound name
(1S,2R,5S,7R,9R,10S,14R,15S,19S)-15-[(2R,5S,6R)-5-amino-6-methyloxan-2-yl]oxy-19-ethyl-14-methyl-7-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

703.42957 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 704.43685 265.6
[M+Na]+ 726.41879 263.4
[M-H]- 702.42229 273.8
[M+NH4]+ 721.46339 263.0
[M+K]+ 742.39273 265.5
[M+H-H2O]+ 686.42683 264.0
[M+HCOO]- 748.42777 263.0
[M+CH3COO]- 762.44342 285.6
[M+Na-2H]- 724.40424 308.2
[M]+ 703.42902 262.9
[M]- 703.43012 262.9
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

No patent data available for this compound.