CID 6478758

(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-(hydroxymethyl)-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-diene-7-carbaldehyde

Structural Information

Molecular Formula
C30H49NO10
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)CO
InChI
InChI=1S/C30H49NO10/c1-8-24-20(14-32)11-16(2)9-10-22(34)17(3)12-21(15-33)29(18(4)23(35)13-25(36)40-24)41-30-28(38)26(31(6)7)27(37)19(5)39-30/h9-11,15,17-21,23-24,26-30,32,35,37-38H,8,12-14H2,1-7H3/b10-9+,16-11+/t17-,18+,19-,20-,21?,23-,24-,26+,27-,28-,29-,30+/m1/s1
InChIKey
IZZJTUWZQUHYDN-ANFFQRNRSA-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-(hydroxymethyl)-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

583.33563 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 584.34291 241.3
[M+Na]+ 606.32485 243.6
[M-H]- 582.32835 244.3
[M+NH4]+ 601.36945 238.0
[M+K]+ 622.29879 245.0
[M+H-H2O]+ 566.33289 238.0
[M+HCOO]- 628.33383 245.6
[M+CH3COO]- 642.34948 258.1
[M+Na-2H]- 604.31030 229.1
[M]+ 583.33508 239.9
[M]- 583.33618 239.9
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.