CID 6476498

Ethyl,4-[(2s,16s,17s,18r,19r,20r,21s,22r,23s)-21-(acetyloxy)-5,6,17,19-tetrahydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-1,11-dioxo-1,2-dihydro-2,7-(epoxy[1,11,13]pentadecatrienoimino)naphtho[2,1-b]furan-9-yl]-1-piperazinecarboxylate

Structural Information

Molecular Formula
C44H59N3O13
SMILES
CCOC(=O)N1CCN(CC1)C2=C3C4=C(C(=C2)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@@]5(C(=O)C3=C(O5)C(=C4O)C)C)OC)C)OC(=O)C)C)O)C)O)C)/C)O
InChI
InChI=1S/C44H59N3O13/c1-11-57-43(55)47-18-16-46(17-19-47)30-21-29-38(52)33-32(30)34-40(27(7)37(33)51)60-44(9,41(34)53)58-20-15-31(56-10)24(4)39(59-28(8)48)26(6)36(50)25(5)35(49)22(2)13-12-14-23(3)42(54)45-29/h12-15,20-22,24-26,31,35-36,39,49-52H,11,16-19H2,1-10H3,(H,45,54)/b13-12+,20-15+,23-14-/t22-,24+,25+,26+,31-,35-,36+,39+,44-/m0/s1
InChIKey
HOCZNDGJQLLYOK-WTGSUYQJSA-N
Compound name
ethyl 4-[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-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-27-yl]piperazine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

837.4048 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 838.41208 281.3
[M+Na]+ 860.39402 286.4
[M-H]- 836.39752 275.3
[M+NH4]+ 855.43862 280.9
[M+K]+ 876.36796 270.6
[M+H-H2O]+ 820.40206 265.6
[M+HCOO]- 882.40300 281.9
[M+CH3COO]- 896.41865 284.4
[M+Na-2H]- 858.37947 280.8
[M]+ 837.40425 291.5
[M]- 837.40535 291.5
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.