CID 170454622

Schembl29366301

Structural Information

Molecular Formula
C30H55NO10
SMILES
CC[C@@H]1[C@@]([C@@H]([C@H](N(C[C@@H](C[C@@](C(=O)[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)(C)O)C)C)C)O)(C)O
InChI
InChI=1S/C30H55NO10/c1-12-21-30(9,37)25(33)19(5)31(10)15-16(2)13-28(7,36)24(32)17(3)23(18(4)27(35)40-21)41-22-14-29(8,38-11)26(34)20(6)39-22/h16-23,25-26,33-34,36-37H,12-15H2,1-11H3/t16-,17+,18-,19-,20+,21-,22+,23+,25-,26+,28-,29-,30-/m1/s1
InChIKey
GJJFMNQOTMMYEL-UHBXTOJPSA-N
Compound name
(2R,3S,4R,5R,8R,10R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecane-11,15-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

589.38257 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 590.389846 232.5
[M+Na]+ 612.371788 237.7
[M-H]- 588.375294 232.9
[M+NH4]+ 607.416393 234.3
[M+K]+ 628.345728 240.2
[M+H-H2O]+ 572.379830 233.4
[M+HCOO]- 634.380771 231.6
[M+CH3COO]- 648.396421 254.5
[M+Na-2H]- 610.357236 224.8
[M]+ 589.38202142 233.0
[M]- 589.38311858 233.0
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