CID 59668004

Schembl9969586

Structural Information

Molecular Formula
C36H68N2O12
SMILES
CC[C@@H]1[C@@]([C@@H]([C@H](NC[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@H](C[C@H](O3)C)NC)O)(C)O)C)C)O)(C)O
InChI
InChI=1S/C36H68N2O12/c1-13-25-36(10,44)29(40)22(6)38-17-18(2)15-34(8,43)31(50-33-27(39)24(37-11)14-19(3)46-33)20(4)28(21(5)32(42)48-25)49-26-16-35(9,45-12)30(41)23(7)47-26/h18-31,33,37-41,43-44H,13-17H2,1-12H3/t18-,19-,20+,21-,22-,23+,24+,25-,26+,27-,28+,29-,30+,31-,33+,34-,35-,36-/m1/s1
InChIKey
IEZJOWXSXAYUIB-GGNUPITBSA-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,4S,6R)-3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

5
Patents

720.47723 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 721.48451 259.5
[M+Na]+ 743.46645 263.4
[M-H]- 719.46995 252.7
[M+NH4]+ 738.51105 258.6
[M+K]+ 759.44039 246.0
[M+H-H2O]+ 703.47449 243.8
[M+HCOO]- 765.47543 260.1
[M+CH3COO]- 779.49108 263.7
[M+Na-2H]- 741.45190 284.6
[M]+ 720.47668 261.0
[M]- 720.47778 261.0
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