CID 441108

3-o-alpha-mycarosylerythronolide b

Structural Information

Molecular Formula
C28H50O10
SMILES
CC[C@@H]1[C@@H]([C@@H]([C@H](C(=O)[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)O)C)O)(C)O)C)C)O)C
InChI
InChI=1S/C28H50O10/c1-10-19-14(3)22(30)15(4)21(29)13(2)11-27(8,34)24(31)16(5)23(17(6)26(33)37-19)38-20-12-28(9,35)25(32)18(7)36-20/h13-20,22-25,30-32,34-35H,10-12H2,1-9H3/t13-,14+,15+,16+,17-,18+,19-,20+,22+,23+,24-,25+,27-,28-/m1/s1
InChIKey
WWWXDCNRNMZGEN-UPOWUTDQSA-N
Compound name
(3R,4S,5R,6R,7R,9R,11R,12S,13R,14R)-4-[(2R,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-14-ethyl-6,7,12-trihydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

61
Patents

546.3404 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 547.34768 222.1
[M+Na]+ 569.32962 227.1
[M+NH4]+ 564.37422 224.0
[M+K]+ 585.30356 223.7
[M-H]- 545.33312 223.1
[M+Na-2H]- 567.31507 219.2
[M]+ 546.33985 222.5
[M]- 546.34095 222.5
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