CID 101579731

N-demethyl-xde-175-l

Structural Information

Molecular Formula
C42H67NO10
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)C)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/C42H67NO10/c1-10-26-13-12-14-35(53-37-16-15-34(43-7)24(5)49-37)23(4)38(45)33-20-31-29(32(33)21-36(44)51-26)17-22(3)28-18-27(19-30(28)31)52-42-41(47-9)40(48-11-2)39(46-8)25(6)50-42/h17,20,23-32,34-35,37,39-43H,10-16,18-19,21H2,1-9H3/t23-,24-,25+,26+,27-,28+,29-,30-,31-,32+,34+,35+,37+,39+,40-,41-,42+/m1/s1
InChIKey
YUAFEQJFAKTLEW-PSCJHHPTSA-N
Compound name
(1S,2S,5R,7S,9S,10S,14R,15S,19S)-7-[(2R,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-19-ethyl-4,14-dimethyl-15-[(2R,5S,6R)-6-methyl-5-(methylamino)oxan-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
3
Annotation Hits

0
References

0
Patents

745.4765 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 746.483776 277.3
[M+Na]+ 768.465718 274.5
[M-H]- 744.469224 285.6
[M+NH4]+ 763.510323 273.4
[M+K]+ 784.439658 276.5
[M+H-H2O]+ 728.473760 275.6
[M+HCOO]- 790.474701 274.2
[M+CH3COO]- 804.490351 295.2
[M+Na-2H]- 766.451166 316.3
[M]+ 745.47595142 276.6
[M]- 745.47704858 276.6
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.