CID 13819087

Dihydro-fk-506

Structural Information

Molecular Formula
C44H71NO12
SMILES
CCC[C@@H]1/C=C(/C[C@@H](C[C@@H]([C@@H]2[C@H](C[C@H]([C@@](O2)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@@H]([C@@H]([C@H](CC1=O)O)C)/C(=C/[C@@H]4CC[C@H]([C@@H](C4)OC)O)/C)O)C)OC)OC)C)\C
InChI
InChI=1S/C44H71NO12/c1-10-13-31-19-25(2)18-26(3)20-37(54-8)40-38(55-9)22-28(5)44(52,57-40)41(49)42(50)45-17-12-11-14-32(45)43(51)56-39(29(6)34(47)24-35(31)48)27(4)21-30-15-16-33(46)36(23-30)53-7/h19,21,26,28-34,36-40,46-47,52H,10-18,20,22-24H2,1-9H3/b25-19+,27-21+/t26-,28+,29+,30-,31+,32-,33+,34-,36+,37-,38-,39+,40+,44+/m0/s1
InChIKey
RQYGKZGKXDOUEO-LFZNUXCKSA-N
Compound name
(1R,9S,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-1,14-dihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-17-propyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

117
Patents

805.4976 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 806.50488 292.6
[M+Na]+ 828.48682 295.2
[M-H]- 804.49032 285.7
[M+NH4]+ 823.53142 290.8
[M+K]+ 844.46076 276.5
[M+H-H2O]+ 788.49486 271.1
[M+HCOO]- 850.49580 291.7
[M+CH3COO]- 864.51145 296.6
[M+Na-2H]- 826.47227 310.1
[M]+ 805.49705 295.4
[M]- 805.49815 295.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe