CID 6478759

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

Structural Information

Molecular Formula
C31H51NO10
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)COC
InChI
InChI=1S/C31H51NO10/c1-9-25-22(16-39-8)12-17(2)10-11-23(34)18(3)13-21(15-33)30(19(4)24(35)14-26(36)41-25)42-31-29(38)27(32(6)7)28(37)20(5)40-31/h10-12,15,18-22,24-25,27-31,35,37-38H,9,13-14,16H2,1-8H3/b11-10+,17-12+/t18-,19+,20-,21?,22-,24-,25-,27+,28-,29-,30-,31+/m1/s1
InChIKey
RRWNGPXIFXIELE-CXZDUZDSSA-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-(methoxymethyl)-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

597.3513 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 598.35858 243.9
[M+Na]+ 620.34052 246.3
[M-H]- 596.34402 248.0
[M+NH4]+ 615.38512 240.7
[M+K]+ 636.31446 248.2
[M+H-H2O]+ 580.34856 240.3
[M+HCOO]- 642.34950 249.4
[M+CH3COO]- 656.36515 262.5
[M+Na-2H]- 618.32597 231.8
[M]+ 597.35075 244.6
[M]- 597.35185 244.6
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.