CID 135483862

38850-20-3

Structural Information

Molecular Formula
C47H66N2O13
SMILES
CCCCCCCCCO/N=C/C1=C2C(=C3C(=C1O)C4=C(C(=C3O)C)O[C@@](C4=O)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]([C@H](/C=C/C=C(\C(=O)N2)/C)C)O)C)O)C)OC(=O)C)C)OC)C)O
InChI
InChI=1S/C47H66N2O13/c1-11-12-13-14-15-16-17-22-60-48-24-32-37-42(55)35-34(41(32)54)36-44(30(7)40(35)53)62-47(9,45(36)56)59-23-21-33(58-10)27(4)43(61-31(8)50)29(6)39(52)28(5)38(51)25(2)19-18-20-26(3)46(57)49-37/h18-21,23-25,27-29,33,38-39,43,51-55H,11-17,22H2,1-10H3,(H,49,57)/b19-18+,23-21+,26-20-,48-24+/t25-,27+,28+,29+,33-,38-,39+,43+,47-/m0/s1
InChIKey
DGJMWHACYIAWNC-BHWUAOECSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-[(E)-nonoxyiminomethyl]-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

866.4565 Da
Monoisotopic Mass

8.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 867.46378 283.9
[M+Na]+ 889.44572 289.8
[M-H]- 865.44922 280.0
[M+NH4]+ 884.49032 284.5
[M+K]+ 905.41966 275.7
[M+H-H2O]+ 849.45376 269.7
[M+HCOO]- 911.45470 285.5
[M+CH3COO]- 925.47035 287.8
[M+Na-2H]- 887.43117 289.0
[M]+ 866.45595 295.2
[M]- 866.45705 295.2
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

No patent data available for this compound.