CID 9918147

Schembl14490024

Structural Information

Molecular Formula
C36H65NO12
SMILES
CC[C@@H]1[C@@]([C@@H]([C@H](N(C[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H](C=C[C@H](O3)C)O)(C)O)C)C)C)O)(C)O
InChI
InChI=1S/C36H65NO12/c1-13-26-36(10,43)29(39)23(6)37(11)18-19(2)16-34(8,42)31(49-33-25(38)15-14-20(3)45-33)21(4)28(22(5)32(41)47-26)48-27-17-35(9,44-12)30(40)24(7)46-27/h14-15,19-31,33,38-40,42-43H,13,16-18H2,1-12H3/t19-,20-,21+,22-,23-,24+,25-,26-,27+,28+,29-,30+,31-,33+,34-,35-,36-/m1/s1
InChIKey
WDVCDILRHFXYAB-FHFBNANVSA-N
Compound name
(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-11-[[(2S,3R,6R)-3-hydroxy-6-methyl-3,6-dihydro-2H-pyran-2-yl]oxy]-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

703.4507 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 704.45798 255.2
[M+Na]+ 726.43992 252.4
[M+NH4]+ 721.48452 252.9
[M+K]+ 742.41386 257.9
[M-H]- 702.44342 245.9
[M+Na-2H]- 724.42537 270.0
[M]+ 703.45015 251.2
[M]- 703.45125 251.2
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.