CID 6476470

(2s,16s,17s,18r,19r,20r,21s,22r,23s)-9-{2-[(2-cyanoethyl)(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
C43H55N3O13
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)CCC#N)/C
InChI
InChI=1S/C43H55N3O13/c1-21-13-11-14-22(2)42(54)45-28-19-30(56-20-31(48)46(9)17-12-16-44)32-33(38(28)52)37(51)26(6)40-34(32)41(53)43(8,59-40)57-18-15-29(55-10)23(3)39(58-27(7)47)25(5)36(50)24(4)35(21)49/h11,13-15,18-19,21,23-25,29,35-36,39,49-52H,12,17,20H2,1-10H3,(H,45,54)/b13-11+,18-15+,22-14-/t21-,23+,24+,25+,29-,35-,36+,39+,43-/m0/s1
InChIKey
BFQCQUYQYFARHI-SNQOCGKSSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-27-[2-[2-cyanoethyl(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

821.3735 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 822.38078 288.1
[M+Na]+ 844.36272 291.7
[M-H]- 820.36622 280.2
[M+NH4]+ 839.40732 287.1
[M+K]+ 860.33666 278.8
[M+H-H2O]+ 804.37076 273.1
[M+HCOO]- 866.37170 287.9
[M+CH3COO]- 880.38735 290.0
[M+Na-2H]- 842.34817 292.1
[M]+ 821.37295 299.8
[M]- 821.37405 299.8
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.