CID 101579732

N-demethyl-xde-175-j

Structural Information

Molecular Formula
C41H67NO10
SMILES
CC[C@H]1CCC[C@@H]([C@H](C(=O)C2=C[C@@H]3[C@H]([C@@H]2CC(=O)O1)CC[C@H]4[C@H]3C[C@@H](C4)O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)OC)OCC)OC)C)O[C@H]6CC[C@@H]([C@H](O6)C)NC
InChI
InChI=1S/C41H67NO10/c1-9-26-12-11-13-34(52-36-17-16-33(42-6)23(4)48-36)22(3)37(44)32-20-30-28(31(32)21-35(43)50-26)15-14-25-18-27(19-29(25)30)51-41-40(46-8)39(47-10-2)38(45-7)24(5)49-41/h20,22-31,33-34,36,38-42H,9-19,21H2,1-8H3/t22-,23-,24+,25-,26+,27-,28-,29-,30-,31+,33+,34+,36+,38+,39-,40-,41+/m1/s1
InChIKey
NVRVSFQUUYGQKJ-UYQKXTDMSA-N
Compound name
(1S,2R,5R,7R,9R,10S,14R,15S,19S)-7-[(2R,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-19-ethyl-14-methyl-15-[(2R,5S,6R)-6-methyl-5-(methylamino)oxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docos-11-ene-13,21-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2
Patents

733.4765 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 734.48378 272.5
[M+Na]+ 756.46572 268.6
[M-H]- 732.46922 280.2
[M+NH4]+ 751.51032 268.9
[M+K]+ 772.43966 270.5
[M+H-H2O]+ 716.47376 270.9
[M+HCOO]- 778.47470 268.5
[M+CH3COO]- 792.49035 291.5
[M+Na-2H]- 754.45117 315.5
[M]+ 733.47595 269.9
[M]- 733.47705 269.9
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

patents stripe