CID 6480427

(4r,5s,6r,9r,11e,13e,15r,16r)-15-(benzyloxymethoxymethyl)-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
C38H57NO11
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)COCOCC3=CC=CC=C3
InChI
InChI=1S/C38H57NO11/c1-8-32-29(21-47-22-46-20-27-12-10-9-11-13-27)16-23(2)14-15-30(41)24(3)17-28(19-40)37(25(4)31(42)18-33(43)49-32)50-38-36(45)34(39(6)7)35(44)26(5)48-38/h9-16,19,24-26,28-29,31-32,34-38,42,44-45H,8,17-18,20-22H2,1-7H3/b15-14+,23-16+/t24-,25+,26-,28?,29-,31-,32-,34+,35-,36-,37-,38+/m1/s1
InChIKey
WSKXJUUBFCQDLF-PLZFTSARSA-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-(phenylmethoxymethoxymethyl)-1-oxacyclohexadeca-11,13-diene-7-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

703.3932 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 704.40048 268.8
[M+Na]+ 726.38242 268.2
[M-H]- 702.38592 274.9
[M+NH4]+ 721.42702 260.1
[M+K]+ 742.35636 270.8
[M+H-H2O]+ 686.39046 262.3
[M+HCOO]- 748.39140 273.0
[M+CH3COO]- 762.40705 280.9
[M+Na-2H]- 724.36787 255.8
[M]+ 703.39265 270.1
[M]- 703.39375 270.1
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.