CID 6478762

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

Structural Information

Molecular Formula
C37H55NO10
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)COCC3=CC=CC=C3
InChI
InChI=1S/C37H55NO10/c1-8-31-28(21-45-20-26-12-10-9-11-13-26)16-22(2)14-15-29(40)23(3)17-27(19-39)36(24(4)30(41)18-32(42)47-31)48-37-35(44)33(38(6)7)34(43)25(5)46-37/h9-16,19,23-25,27-28,30-31,33-37,41,43-44H,8,17-18,20-21H2,1-7H3/b15-14+,22-16+/t23-,24+,25-,27?,28-,30-,31-,33+,34-,35-,36-,37+/m1/s1
InChIKey
WDKUPAJUEWKAHA-ZPSCLCEFSA-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-5,9,13-trimethyl-2,10-dioxo-15-(phenylmethoxymethyl)-1-oxacyclohexadeca-11,13-diene-7-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

673.38257 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 674.38985 263.6
[M+Na]+ 696.37179 264.0
[M-H]- 672.37529 270.0
[M+NH4]+ 691.41639 256.3
[M+K]+ 712.34573 265.6
[M+H-H2O]+ 656.37983 257.5
[M+HCOO]- 718.38077 268.1
[M+CH3COO]- 732.39642 275.8
[M+Na-2H]- 694.35724 250.5
[M]+ 673.38202 263.2
[M]- 673.38312 263.2
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

No patent data available for this compound.