CID 9579264

(9s,19s,1r,2r,3r,5r,8r,17r)-2-[(2s,4s,3r,6r)-4-(dimethylamino)-3-hydroxy-6-methyl(2h-3,4,5,6-tetrahydropyran-2-yloxy)]-13-({[3-(6-bromo(2-pyridyl))isoxazol-5-yl]methoxy}azamethylene)-8-ethyl-9-hydroxy-1,3,5,9,17,19-hexamethyl-18-(2-oxo-1-azapropylidene)-7,11,15-trioxabicyclo[8.5.4]nonadecane-4,6-dione

Structural Information

Molecular Formula
C43H62BrN5O12
SMILES
CC[C@@H]1[C@@](C2[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/OCC4=CC(=NO4)C5=NC(=CC=C5)Br)/CO2)C)C)C)(C)O
InChI
InChI=1S/C43H62BrN5O12/c1-12-33-43(9,54)39-24(4)35(45-27(7)50)22(2)18-42(8,56-20-28(19-55-39)47-57-21-29-17-31(48-61-29)30-14-13-15-34(44)46-30)38(25(5)36(51)26(6)40(53)59-33)60-41-37(52)32(49(10)11)16-23(3)58-41/h13-15,17,22-26,32-33,37-39,41,52,54H,12,16,18-21H2,1-11H3/b45-35?,47-28+/t22-,23-,24+,25+,26-,32+,33-,37-,38-,39?,41+,42-,43-/m1/s1
InChIKey
VXCXEYQKLAFCBR-ADBAEQIBSA-N
Compound name
N-[(2R,3R,6R,8R,9R,10R,13E,16S,18R)-13-[[3-(6-bromopyridin-2-yl)-1,2-oxazol-5-yl]methoxyimino]-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-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

919.35785 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 920.36513 303.4
[M+Na]+ 942.34707 306.0
[M-H]- 918.35057 299.1
[M+NH4]+ 937.39167 302.9
[M+K]+ 958.32101 289.3
[M+H-H2O]+ 902.35511 286.2
[M+HCOO]- 964.35605 303.2
[M+CH3COO]- 978.37170 305.4
[M+Na-2H]- 940.33252 320.8
[M]+ 919.35730 315.4
[M]- 919.35840 315.4
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.