CID 6476468

(2s,16s,17s,18r,19r,20r,21s,22r,23s)-5,6,17,19-tetrahydroxy-9-{2-[(2-hydroxyethyl)(methyl)amino]-2-oxoethoxy}-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
C42H56N2O14
SMILES
C[C@H]1/C=C/C=C(\C(=O)NC2=CC(=C3C(=C2O)C(=C(C4=C3C(=O)[C@](O4)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC(=O)C)C)OC)C)C)O)OCC(=O)N(C)CCO)/C
InChI
InChI=1S/C42H56N2O14/c1-20-12-11-13-21(2)41(53)43-27-18-29(55-19-30(47)44(9)15-16-45)31-32(37(27)51)36(50)25(6)39-33(31)40(52)42(8,58-39)56-17-14-28(54-10)22(3)38(57-26(7)46)24(5)35(49)23(4)34(20)48/h11-14,17-18,20,22-24,28,34-35,38,45,48-51H,15-16,19H2,1-10H3,(H,43,53)/b12-11+,17-14+,21-13-/t20-,22+,23+,24+,28-,34-,35+,38+,42-/m0/s1
InChIKey
WOWXFQLSBVALLV-HZEREOQNSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,29-tetrahydroxy-27-[2-[2-hydroxyethyl(methyl)amino]-2-oxoethoxy]-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

812.37317 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 813.38045 273.2
[M+Na]+ 835.36239 278.4
[M-H]- 811.36589 270.3
[M+NH4]+ 830.40699 274.1
[M+K]+ 851.33633 264.9
[M+H-H2O]+ 795.37043 258.7
[M+HCOO]- 857.37137 275.2
[M+CH3COO]- 871.38702 277.8
[M+Na-2H]- 833.34784 278.9
[M]+ 812.37262 286.7
[M]- 812.37372 286.7
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.