CID 9579206

6-[({2-[(2s,4s,3r,6r)-4-(dimethylamino)-3-hydroxy-6-methyl(2h-3,4,5,6-tetrahydropyran-2-yloxy)](5s,9s,19s,1r,2r,3r,8r,17r)-8-ethyl-5-fluoro-9-hydroxy-1,3,5,9,17,19-hexamethyl-4,6-dioxo-18-(2-oxo-1-azapropylidene)-7,11,15-trioxabicyclo[8.5.4]nonadec-13-ylidene}azamethoxy)methyl]-1h-indazolecarboxamide

Structural Information

Molecular Formula
C43H63FN6O12
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@](C(=O)O1)(C)F)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(OC/C(=N/OCC4=CC5=C(C=C4)C=NN5C(=O)N)/CO2)C)C)C)(C)O
InChI
InChI=1S/C43H63FN6O12/c1-12-32-43(9,56)37-24(4)33(47-26(6)51)22(2)17-41(7,58-21-29(20-57-37)48-59-19-27-13-14-28-18-46-50(40(45)55)30(28)16-27)36(25(5)35(53)42(8,44)39(54)61-32)62-38-34(52)31(49(10)11)15-23(3)60-38/h13-14,16,18,22-25,31-32,34,36-38,52,56H,12,15,17,19-21H2,1-11H3,(H2,45,55)/b47-33?,48-29+/t22-,23-,24+,25+,31+,32-,34-,36-,37-,38+,41-,42+,43-/m1/s1
InChIKey
RZCQLTGZCYYBCQ-KQGCTUEVSA-N
Compound name
6-[[(E)-[(1R,2R,3R,6S,8R,9R,10R,16S,18R)-17-acetylimino-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-6-fluoro-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-13-ylidene]amino]oxymethyl]indazole-1-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

874.4488 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 875.45608 298.7
[M+Na]+ 897.43802 302.0
[M-H]- 873.44152 295.0
[M+NH4]+ 892.48262 298.6
[M+K]+ 913.41196 283.3
[M+H-H2O]+ 857.44606 279.1
[M+HCOO]- 919.44700 299.0
[M+CH3COO]- 933.46265 301.4
[M+Na-2H]- 895.42347 318.8
[M]+ 874.44825 315.0
[M]- 874.44935 315.0
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.