CID 135459677

(2s,16s,17s,18r,19r,20r,21s,22r,23s)-8-[(e)-((2e)-{[cyclohexyl(methyl)amino]methylene}hydrazono)methyl]-5,6,9,17,19-pentahydroxy-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
C46H62N4O12
SMILES
C[C@H]1/C=C/C=C(\C(=O)NC2=C(C(=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)O)/C=N/N=C/N(C)C5CCCCC5)/C
InChI
InChI=1S/C46H62N4O12/c1-23-15-14-16-24(2)45(58)49-36-31(21-47-48-22-50(9)30-17-12-11-13-18-30)40(55)33-34(41(36)56)39(54)28(6)43-35(33)44(57)46(8,62-43)60-20-19-32(59-10)25(3)42(61-29(7)51)27(5)38(53)26(4)37(23)52/h14-16,19-23,25-27,30,32,37-38,42,52-56H,11-13,17-18H2,1-10H3,(H,49,58)/b15-14+,20-19+,24-16-,47-21+,48-22+/t23-,25+,26+,27+,32-,37-,38+,42+,46-/m0/s1
InChIKey
AHHCZIHQUWYISF-FDRGRYGSSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[(E)-[(E)-[cyclohexyl(methyl)amino]methylidenehydrazinylidene]methyl]-2,15,17,27,29-pentahydroxy-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

862.4364 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 863.44368 286.0
[M+Na]+ 885.42562 291.0
[M-H]- 861.42912 282.3
[M+NH4]+ 880.47022 286.8
[M+K]+ 901.39956 279.1
[M+H-H2O]+ 845.43366 270.4
[M+HCOO]- 907.43460 287.6
[M+CH3COO]- 921.45025 289.8
[M+Na-2H]- 883.41107 294.5
[M]+ 862.43585 301.4
[M]- 862.43695 301.4
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.