CID 135483897

[trihydroxy-methoxy-heptamethyl-trioxo-(1-piperidyl)[?]yl] acetate

Structural Information

Molecular Formula
C48H57N3O12
SMILES
C[C@H]1/C=C/C=C(\C(=O)NC2=C3C(=NC4=C(O3)C=C(C=C4)N5CCCCC5)C6=C7C(=C(C(=O)C6=C2O)C)O[C@@](C7=O)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC(=O)C)C)OC)C)/C
InChI
InChI=1S/C48H57N3O12/c1-23-14-13-15-24(2)47(58)50-38-42(56)35-34(37-45(38)62-33-22-30(16-17-31(33)49-37)51-19-11-10-12-20-51)36-44(28(6)41(35)55)63-48(8,46(36)57)60-21-18-32(59-9)25(3)43(61-29(7)52)27(5)40(54)26(4)39(23)53/h13-18,21-23,25-27,32,39-40,43,53-54,56H,10-12,19-20H2,1-9H3,(H,50,58)/b14-13+,21-18+,24-15-/t23-,25+,26+,27+,32-,39-,40+,43+,48-/m0/s1
InChIKey
CFWHVDNQETXOCM-DZPWUZGASA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-15,17,37-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-2,6,23-trioxo-30-piperidin-1-yl-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1(37),3,5(36),9,19,21,25,28(33),29,31,34-undecaen-13-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

867.3942 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 868.40148 276.8
[M+Na]+ 890.38342 284.5
[M-H]- 866.38692 272.9
[M+NH4]+ 885.42802 278.3
[M+K]+ 906.35736 267.4
[M+H-H2O]+ 850.39146 259.8
[M+HCOO]- 912.39240 279.4
[M+CH3COO]- 926.40805 282.2
[M+Na-2H]- 888.36887 286.8
[M]+ 867.39365 296.4
[M]- 867.39475 296.4
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

No patent data available for this compound.