CID 6476453

[[2-(disec-butylamino)-2-oxo-ethoxy]-tetrahydroxy-methoxy-heptamethyl-dioxo-[?]yl] acetate

Structural Information

Molecular Formula
C47H66N2O13
SMILES
CCC(C)N(C(C)CC)C(=O)COC1=C2C3=C(C(=C1)NC(=O)/C(=C\C=C\[C@@H]([C@@H]([C@H]([C@H]([C@H]([C@@H]([C@@H]([C@H](/C=C/O[C@@]4(C(=O)C2=C(O4)C(=C3O)C)C)OC)C)OC(=O)C)C)O)C)O)C)/C)O
InChI
InChI=1S/C47H66N2O13/c1-14-25(5)49(26(6)15-2)35(51)22-59-34-21-32-42(55)37-36(34)38-44(30(10)41(37)54)62-47(12,45(38)56)60-20-19-33(58-13)27(7)43(61-31(11)50)29(9)40(53)28(8)39(52)23(3)17-16-18-24(4)46(57)48-32/h16-21,23,25-29,33,39-40,43,52-55H,14-15,22H2,1-13H3,(H,48,57)/b17-16+,20-19+,24-18-/t23-,25?,26?,27+,28+,29+,33-,39-,40+,43+,47-/m0/s1
InChIKey
DTSJVTGNIRRLKL-QXUYKPLESA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-27-[2-[di(butan-2-yl)amino]-2-oxoethoxy]-2,15,17,29-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-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

0
References

0
Patents

866.4565 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 867.46378 282.5
[M+Na]+ 889.44572 287.8
[M-H]- 865.44922 281.0
[M+NH4]+ 884.49032 283.8
[M+K]+ 905.41966 273.0
[M+H-H2O]+ 849.45376 267.4
[M+HCOO]- 911.45470 284.7
[M+CH3COO]- 925.47035 287.1
[M+Na-2H]- 887.43117 290.1
[M]+ 866.45595 300.1
[M]- 866.45705 300.1
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.