CID 6478764

(4r,5s,6r,9r,11e,13e,15r,16r)-6-[(2r,3r,4s,5s,6r)-4-(dimethylamino)-3,5-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-16-ethyl-4-hydroxy-15-(methoxymethoxymethyl)-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-diene-7-carbaldehyde

Structural Information

Molecular Formula
C32H53NO11
SMILES
CC[C@@H]1[C@H](/C=C(/C=C/C(=O)[C@@H](CC([C@@H]([C@H]([C@@H](CC(=O)O1)O)C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C)O)N(C)C)O)C=O)C)\C)COCOC
InChI
InChI=1S/C32H53NO11/c1-9-26-23(16-41-17-40-8)12-18(2)10-11-24(35)19(3)13-22(15-34)31(20(4)25(36)14-27(37)43-26)44-32-30(39)28(33(6)7)29(38)21(5)42-32/h10-12,15,19-23,25-26,28-32,36,38-39H,9,13-14,16-17H2,1-8H3/b11-10+,18-12+/t19-,20+,21-,22?,23-,25-,26-,28+,29-,30-,31-,32+/m1/s1
InChIKey
PDZVCTMRJQUYPI-INIXFUOFSA-N
Compound name
(4R,5S,6R,9R,11E,13E,15R,16R)-6-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-(methoxymethoxymethyl)-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-diene-7-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

627.3619 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 628.36918 249.4
[M+Na]+ 650.35112 250.8
[M-H]- 626.35462 253.2
[M+NH4]+ 645.39572 244.8
[M+K]+ 666.32506 253.6
[M+H-H2O]+ 610.35916 245.3
[M+HCOO]- 672.36010 254.7
[M+CH3COO]- 686.37575 267.7
[M+Na-2H]- 648.33657 237.4
[M]+ 627.36135 251.7
[M]- 627.36245 251.7
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.