CID 139597310

[6-[6-[[(11z,13z)-4-acetyloxy-10-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-3-hydroxy-2,4-dimethyloxan-4-yl] 3-methylbutanoate

Structural Information

Molecular Formula
C42H69NO15
SMILES
CC1C/C=C\C=C/C(C(CC(C(C(C(CC(=O)O1)OC(=O)C)OC)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)O)(C)OC(=O)CC(C)C)N(C)C)O)CC=O)C)O
InChI
InChI=1S/C42H69NO15/c1-23(2)19-33(48)58-42(8)22-34(53-27(6)40(42)50)56-37-26(5)54-41(36(49)35(37)43(9)10)57-38-29(17-18-44)20-24(3)30(46)16-14-12-13-15-25(4)52-32(47)21-31(39(38)51-11)55-28(7)45/h12-14,16,18,23-27,29-31,34-41,46,49-50H,15,17,19-22H2,1-11H3/b13-12-,16-14-
InChIKey
UKNSBNVKSFTZOJ-GRWVDKKHSA-N
Compound name
[6-[6-[[(11Z,13Z)-4-acetyloxy-10-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-3-hydroxy-2,4-dimethyloxan-4-yl] 3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

827.46674 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 828.474016 298.8
[M+Na]+ 850.455958 300.8
[M-H]- 826.459464 297.3
[M+NH4]+ 845.500563 298.7
[M+K]+ 866.429898 283.2
[M+H-H2O]+ 810.464000 280.0
[M+HCOO]- 872.464941 299.3
[M+CH3COO]- 886.480591 305.5
[M+Na-2H]- 848.441406 325.0
[M]+ 827.46619142 309.3
[M]- 827.46728858 309.3
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

No patent data available for this compound.