CID 6476492

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

Structural Information

Molecular Formula
C42H56N2O11
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)N5CCCCC5)/C
InChI
InChI=1S/C42H56N2O11/c1-21-14-13-15-22(2)41(51)43-28-20-29(44-17-11-10-12-18-44)31-32(37(28)49)36(48)26(6)39-33(31)40(50)42(8,55-39)53-19-16-30(52-9)23(3)38(54-27(7)45)25(5)35(47)24(4)34(21)46/h13-16,19-21,23-25,30,34-35,38,46-49H,10-12,17-18H2,1-9H3,(H,43,51)/b14-13+,19-16+,22-15-/t21-,23+,24+,25+,30-,34-,35+,38+,42-/m0/s1
InChIKey
NXIWKFKJWQMWBD-PDUZXIOGSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,29-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-27-piperidin-1-yl-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

764.3884 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 765.39568 276.9
[M+Na]+ 787.37762 282.6
[M-H]- 763.38112 271.6
[M+NH4]+ 782.42222 277.1
[M+K]+ 803.35156 268.4
[M+H-H2O]+ 747.38566 261.4
[M+HCOO]- 809.38660 278.2
[M+CH3COO]- 823.40225 280.7
[M+Na-2H]- 785.36307 277.7
[M]+ 764.38785 287.1
[M]- 764.38895 287.1
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.