CID 6476479

(2s,16s,17s,18r,19r,20r,21s,22r,23s)-5,6,17,19-tetrahydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-9-[2-(4-methyl-1-piperidinyl)-2-oxoethoxy]-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
C45H60N2O13
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)N5CCC(CC5)C)/C
InChI
InChI=1S/C45H60N2O13/c1-22-14-17-47(18-15-22)33(49)21-57-32-20-30-40(53)35-34(32)36-42(28(7)39(35)52)60-45(9,43(36)54)58-19-16-31(56-10)25(4)41(59-29(8)48)27(6)38(51)26(5)37(50)23(2)12-11-13-24(3)44(55)46-30/h11-13,16,19-20,22-23,25-27,31,37-38,41,50-53H,14-15,17-18,21H2,1-10H3,(H,46,55)/b12-11+,19-16+,24-13-/t23-,25+,26+,27+,31-,37-,38+,41+,45-/m0/s1
InChIKey
JTIQKWTYZZWWFD-JAKVPOQJSA-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-27-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]-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

836.40955 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 837.41683 283.5
[M+Na]+ 859.39877 289.0
[M-H]- 835.40227 278.9
[M+NH4]+ 854.44337 283.7
[M+K]+ 875.37271 273.9
[M+H-H2O]+ 819.40681 268.1
[M+HCOO]- 881.40775 284.7
[M+CH3COO]- 895.42340 287.1
[M+Na-2H]- 857.38422 285.2
[M]+ 836.40900 294.7
[M]- 836.41010 294.7
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.