CID 20055476

Schembl2109038

Structural Information

Molecular Formula
C41H69NO14
SMILES
CCC(=O)O[C@H]1[C@H]([C@H](OC(=O)[C@@H]([C@H]([C@@H]([C@H]([C@H](C[C@]2(CO2)C(=O)[C@@H]1C)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)C)O[C@H]4C[C@@H]([C@H]([C@@H](O4)C)OC(=O)CC)OC)C)C)C
InChI
InChI=1S/C41H69NO14/c1-14-30(43)53-35-22(5)26(9)52-39(47)25(8)36(55-32-17-29(48-13)37(27(10)51-32)54-31(44)15-2)23(6)34(20(3)18-41(19-49-41)38(46)24(35)7)56-40-33(45)28(42(11)12)16-21(4)50-40/h20-29,32-37,40,45H,14-19H2,1-13H3/t20-,21+,22-,23+,24+,25+,26+,27-,28-,29-,32-,33+,34-,35-,36-,37-,40-,41-/m0/s1
InChIKey
HYQJLIGADHPYIR-DRZFIUGDSA-N
Compound name
[(3S,5S,6S,7R,8S,9R,12R,13S,14S,15R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-[(2R,4S,5S,6S)-4-methoxy-6-methyl-5-propanoyloxyoxan-2-yl]oxy-5,7,9,12,13,15-hexamethyl-10,16-dioxo-1,11-dioxaspiro[2.13]hexadecan-14-yl] propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

29
Patents

799.4718 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 800.47908 281.1
[M+Na]+ 822.46102 285.0
[M-H]- 798.46452 279.0
[M+NH4]+ 817.50562 281.6
[M+K]+ 838.43496 268.1
[M+H-H2O]+ 782.46906 265.5
[M+HCOO]- 844.47000 282.7
[M+CH3COO]- 858.48565 305.3
[M+Na-2H]- 820.44647 309.1
[M]+ 799.47125 289.2
[M]- 799.47235 289.2
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