CID 6476471

[[2-[2-diethylaminoethyl(ethyl)amino]-2-oxo-ethoxy]-tetrahydroxy-methoxy-heptamethyl-dioxo-[?]yl] acetate

Structural Information

Molecular Formula
C47H67N3O13
SMILES
CCN(CC)CCN(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/C47H67N3O13/c1-13-49(14-2)20-21-50(15-3)35(52)24-60-34-23-32-42(56)37-36(34)38-44(30(9)41(37)55)63-47(11,45(38)57)61-22-19-33(59-12)27(6)43(62-31(10)51)29(8)40(54)28(7)39(53)25(4)17-16-18-26(5)46(58)48-32/h16-19,22-23,25,27-29,33,39-40,43,53-56H,13-15,20-21,24H2,1-12H3,(H,48,58)/b17-16+,22-19+,26-18-/t25-,27+,28+,29+,33-,39-,40+,43+,47-/m0/s1
InChIKey
VNVDFKYHWIKDOS-CZUZHPRZSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-27-[2-[2-(diethylamino)ethyl-ethylamino]-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

881.4674 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 882.47468 284.5
[M+Na]+ 904.45662 289.7
[M-H]- 880.46012 282.4
[M+NH4]+ 899.50122 285.7
[M+K]+ 920.43056 275.7
[M+H-H2O]+ 864.46466 269.5
[M+HCOO]- 926.46560 286.5
[M+CH3COO]- 940.48125 288.8
[M+Na-2H]- 902.44207 292.9
[M]+ 881.46685 301.5
[M]- 881.46795 301.5
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.