CID 6476487

(2s,16s,17s,18r,19r,20r,21s,22r,23s)-9-(dipropylamino)-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
C43H60N2O11
SMILES
CCCN(CCC)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/C43H60N2O11/c1-12-18-45(19-13-2)30-21-29-38(50)33-32(30)34-40(27(8)37(33)49)56-43(10,41(34)51)54-20-17-31(53-11)24(5)39(55-28(9)46)26(7)36(48)25(6)35(47)22(3)15-14-16-23(4)42(52)44-29/h14-17,20-22,24-26,31,35-36,39,47-50H,12-13,18-19H2,1-11H3,(H,44,52)/b15-14+,20-17+,23-16-/t22-,24+,25+,26+,31-,35-,36+,39+,43-/m0/s1
InChIKey
LUSLKBIBUIRNPL-QJZYUTAJSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-27-(dipropylamino)-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

780.41974 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 781.42702 275.4
[M+Na]+ 803.40896 281.5
[M-H]- 779.41246 272.3
[M+NH4]+ 798.45356 276.5
[M+K]+ 819.38290 267.6
[M+H-H2O]+ 763.41700 260.9
[M+HCOO]- 825.41794 277.6
[M+CH3COO]- 839.43359 280.2
[M+Na-2H]- 801.39441 280.9
[M]+ 780.41919 289.4
[M]- 780.42029 289.4
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.