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

literature stripe

Patent stripe

patents stripe