CID 6476488

(2s,16s,17s,18r,19r,20r,21s,22r,23s)-9-(dibutylamino)-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-21-yl acetate

Structural Information

Molecular Formula
C45H64N2O11
SMILES
CCCCN(CCCC)C1=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/C45H64N2O11/c1-12-14-20-47(21-15-13-2)32-23-31-40(52)35-34(32)36-42(29(8)39(35)51)58-45(10,43(36)53)56-22-19-33(55-11)26(5)41(57-30(9)48)28(7)38(50)27(6)37(49)24(3)17-16-18-25(4)44(54)46-31/h16-19,22-24,26-28,33,37-38,41,49-52H,12-15,20-21H2,1-11H3,(H,46,54)/b17-16+,22-19+,25-18-/t24-,26+,27+,28+,33-,37-,38+,41+,45-/m0/s1
InChIKey
PVFPQBVLZSPGJT-DHEQBXBHSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-27-(dibutylamino)-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

1
References

0
Patents

808.451 Da
Monoisotopic Mass

8.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 809.45828 279.4
[M+Na]+ 831.44022 285.6
[M-H]- 807.44372 276.3
[M+NH4]+ 826.48482 280.5
[M+K]+ 847.41416 271.4
[M+H-H2O]+ 791.44826 264.8
[M+HCOO]- 853.44920 281.5
[M+CH3COO]- 867.46485 284.0
[M+Na-2H]- 829.42567 285.0
[M]+ 808.45045 293.5
[M]- 808.45155 293.5
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.