CID 135459679

(2s,16s,17s,18r,19r,20r,21s,22r,23s)-8-[(e)-((2e)-{[butyl(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
C44H60N4O12
SMILES
CCCCN(C)/C=N/N=C/C1=C2C(=C3C(=C1O)C4=C(C(=C3O)C)O[C@@](C4=O)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]([C@H](/C=C/C=C(\C(=O)N2)/C)C)O)C)O)C)OC(=O)C)C)OC)C)O
InChI
InChI=1S/C44H60N4O12/c1-12-13-18-48(10)21-46-45-20-29-34-39(54)32-31(38(29)53)33-41(27(7)37(32)52)60-44(9,42(33)55)58-19-17-30(57-11)24(4)40(59-28(8)49)26(6)36(51)25(5)35(50)22(2)15-14-16-23(3)43(56)47-34/h14-17,19-22,24-26,30,35-36,40,50-54H,12-13,18H2,1-11H3,(H,47,56)/b15-14+,19-17+,23-16-,45-20+,46-21+/t22-,24+,25+,26+,30-,35-,36+,40+,44-/m0/s1
InChIKey
JCWNVILJSIDNEO-PRIGULFKSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[(E)-[(E)-[butyl(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

836.4208 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 837.42808 277.8
[M+Na]+ 859.41002 283.1
[M-H]- 835.41352 274.4
[M+NH4]+ 854.45462 278.8
[M+K]+ 875.38396 270.6
[M+H-H2O]+ 819.41806 263.4
[M+HCOO]- 881.41900 279.8
[M+CH3COO]- 895.43465 282.2
[M+Na-2H]- 857.39547 286.5
[M]+ 836.42025 293.3
[M]- 836.42135 293.3
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.