CID 6476461

(2s,16s,17s,18r,19r,20r,21s,22r,23s)-9-{2-[tert-butyl(methyl)amino]-2-oxoethoxy}-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
C44H60N2O13
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)C(C)(C)C)/C
InChI
InChI=1S/C44H60N2O13/c1-21-15-14-16-22(2)42(54)45-28-19-30(56-20-31(48)46(12)43(8,9)10)32-33(38(28)52)37(51)26(6)40-34(32)41(53)44(11,59-40)57-18-17-29(55-13)23(3)39(58-27(7)47)25(5)36(50)24(4)35(21)49/h14-19,21,23-25,29,35-36,39,49-52H,20H2,1-13H3,(H,45,54)/b15-14+,18-17+,22-16-/t21-,23+,24+,25+,29-,35-,36+,39+,44-/m0/s1
InChIKey
ITJQIZJYWBEFTG-YPMSAHJDSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-27-[2-[tert-butyl(methyl)amino]-2-oxoethoxy]-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

0
References

0
Patents

824.40955 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 825.41683 279.9
[M+Na]+ 847.39877 285.9
[M-H]- 823.40227 277.7
[M+NH4]+ 842.44337 281.1
[M+K]+ 863.37271 270.8
[M+H-H2O]+ 807.40681 265.0
[M+HCOO]- 869.40775 282.1
[M+CH3COO]- 883.42340 284.5
[M+Na-2H]- 845.38422 285.4
[M]+ 824.40900 294.4
[M]- 824.41010 294.4
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.