CID 12148839

144604-03-5

Structural Information

Molecular Formula
C38H67NO12
SMILES
CC[C@@H]1[C@@](/C=C(/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)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)OC)C)\C)(C)O
InChI
InChI=1S/C38H67NO12/c1-15-27-36(8,44)17-20(2)29(40)21(3)18-38(10,46-14)33(51-35-30(41)26(39(11)12)16-22(4)47-35)23(5)31(24(6)34(43)49-27)50-28-19-37(9,45-13)32(42)25(7)48-28/h17,21-28,30-33,35,41-42,44H,15-16,18-19H2,1-14H3/b20-17+/t21-,22-,23+,24-,25+,26+,27-,28+,30-,31+,32+,33-,35+,36+,37-,38-/m1/s1
InChIKey
XBRPMQCVVSGOJB-LUHVZOSXSA-N
Compound name
(3R,4S,5S,6R,7R,9R,11E,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-13-hydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradec-11-ene-2,10-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

729.4663 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 730.47358 266.1
[M+Na]+ 752.45552 271.1
[M-H]- 728.45902 263.2
[M+NH4]+ 747.50012 266.6
[M+K]+ 768.42946 251.3
[M+H-H2O]+ 712.46356 251.2
[M+HCOO]- 774.46450 268.0
[M+CH3COO]- 788.48015 290.7
[M+Na-2H]- 750.44097 294.2
[M]+ 729.46575 273.0
[M]- 729.46685 273.0
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