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
2
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]+ 746.48378 277.3
[M+Na]+ 768.46572 274.5
[M-H]- 744.46922 285.6
[M+NH4]+ 763.51032 273.4
[M+K]+ 784.43966 276.5
[M+H-H2O]+ 728.47376 275.6
[M+HCOO]- 790.47470 274.2
[M+CH3COO]- 804.49035 295.2
[M+Na-2H]- 766.45117 316.3
[M]+ 745.47595 276.6
[M]- 745.47705 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.