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
2
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 254.3
[M+Na]+ 726.43992 259.3
[M-H]- 702.44342 248.5
[M+NH4]+ 721.48452 253.8
[M+K]+ 742.41386 239.2
[M+H-H2O]+ 686.44796 238.9
[M+HCOO]- 748.44890 255.5
[M+CH3COO]- 762.46455 276.5
[M+Na-2H]- 724.42537 277.6
[M]+ 703.45015 256.1
[M]- 703.45125 256.1
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