CID 9579296

(ne)-n-[(1r,2r,3r,6r,8r,9r,10r,13e,16s,18r)-9-[(2s,3r,4s,6r)-4-(dimethylamino)-3-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-13-phenoxyimino-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide

Structural Information

Molecular Formula
C40H61N3O11
SMILES
CC[C@@H]1[C@@]([C@H]2[C@H](C(=NC(=O)C)[C@@H](C[C@]([C@@H]([C@H](C(=O)[C@H](C(=O)O1)C)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(OC/C(=N/OC4=CC=CC=C4)/CO2)C)C)C)(C)O
InChI
InChI=1S/C40H61N3O11/c1-12-31-40(9,48)36-24(4)32(41-27(7)44)22(2)19-39(8,50-21-28(20-49-36)42-54-29-16-14-13-15-17-29)35(25(5)33(45)26(6)37(47)52-31)53-38-34(46)30(43(10)11)18-23(3)51-38/h13-17,22-26,30-31,34-36,38,46,48H,12,18-21H2,1-11H3/b41-32?,42-28+/t22-,23-,24+,25+,26-,30+,31-,34-,35-,36-,38+,39-,40-/m1/s1
InChIKey
IOVUPCDMIUNIOW-FCGUUSQFSA-N
Compound name
N-[(1R,2R,3R,6R,8R,9R,10R,13E,16S,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-13-phenoxyimino-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

759.4306 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 760.43788 300.4
[M+Na]+ 782.41982 303.1
[M-H]- 758.42332 296.3
[M+NH4]+ 777.46442 299.9
[M+K]+ 798.39376 283.5
[M+H-H2O]+ 742.42786 280.7
[M+HCOO]- 804.42880 300.5
[M+CH3COO]- 818.44445 300.7
[M+Na-2H]- 780.40527 324.3
[M]+ 759.43005 313.1
[M]- 759.43115 313.1
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.