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

literature stripe

Patent stripe

patents stripe