CID 6476490

(2s,16s,17s,18r,19r,20r,21s,22r,23s)-9-[benzyl(methyl)amino]-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
C45H56N2O11
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)N(C)CC5=CC=CC=C5)/C
InChI
InChI=1S/C45H56N2O11/c1-23-15-14-16-24(2)44(54)46-31-21-32(47(9)22-30-17-12-11-13-18-30)34-35(40(31)52)39(51)28(6)42-36(34)43(53)45(8,58-42)56-20-19-33(55-10)25(3)41(57-29(7)48)27(5)38(50)26(4)37(23)49/h11-21,23,25-27,33,37-38,41,49-52H,22H2,1-10H3,(H,46,54)/b15-14+,20-19+,24-16-/t23-,25+,26+,27+,33-,37-,38+,41+,45-/m0/s1
InChIKey
LOMHHEKFEDYUID-BFNRJSSMSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-27-[benzyl(methyl)amino]-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

1
References

0
Patents

800.3884 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 801.39568 277.8
[M+Na]+ 823.37762 284.9
[M-H]- 799.38112 275.6
[M+NH4]+ 818.42222 279.5
[M+K]+ 839.35156 270.6
[M+H-H2O]+ 783.38566 262.4
[M+HCOO]- 845.38660 280.5
[M+CH3COO]- 859.40225 283.0
[M+Na-2H]- 821.36307 283.3
[M]+ 800.38785 295.2
[M]- 800.38895 295.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.