CID 9919023

Ascrolimus

Structural Information

Molecular Formula
C44H69N5O11
SMILES
CC[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)N5C=NN=N5)/C)O)C)OC)OC)C)\C
InChI
InChI=1S/C44H69N5O11/c1-10-31-18-25(2)17-26(3)19-37(57-8)40-38(58-9)21-28(5)44(55,60-40)41(52)42(53)48-16-12-11-13-33(48)43(54)59-39(29(6)34(50)23-35(31)51)27(4)20-30-14-15-32(36(22-30)56-7)49-24-45-46-47-49/h18,20,24,26,28-34,36-40,50,55H,10-17,19,21-23H2,1-9H3/b25-18+,27-20+/t26-,28+,29+,30-,31+,32-,33-,34-,36+,37-,38-,39+,40+,44+/m0/s1
InChIKey
HIEKJRVYXXINKH-ADVKXBNGSA-N
Compound name
(1R,9S,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-17-ethyl-1,14-dihydroxy-23,25-dimethoxy-12-[(E)-1-[(1R,3R,4S)-3-methoxy-4-(tetrazol-1-yl)cyclohexyl]prop-1-en-2-yl]-13,19,21,27-tetramethyl-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

1
References

745
Patents

843.4993 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 844.50658 291.5
[M+Na]+ 866.48852 292.7
[M+NH4]+ 861.53312 291.5
[M+K]+ 882.46246 295.6
[M-H]- 842.49202 285.9
[M+Na-2H]- 864.47397 301.5
[M]+ 843.49875 290.2
[M]- 843.49985 290.2
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