CID 135511311

[[(e)-(dimethoxyhydrazono)methyl]-pentahydroxy-methoxy-heptamethyl-dioxo-[?]yl] acetate

Structural Information

Molecular Formula
C40H53N3O14
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(OC)OC)/C
InChI
InChI=1S/C40H53N3O14/c1-18-13-12-14-19(2)39(51)42-30-25(17-41-43(53-10)54-11)34(48)27-28(35(30)49)33(47)23(6)37-29(27)38(50)40(8,57-37)55-16-15-26(52-9)20(3)36(56-24(7)44)22(5)32(46)21(4)31(18)45/h12-18,20-22,26,31-32,36,45-49H,1-11H3,(H,42,51)/b13-12+,16-15+,19-14-,41-17+/t18-,20+,21+,22+,26-,31-,32+,36+,40-/m0/s1
InChIKey
SJIAICQLRZJDDJ-DQBGJZPTSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[(E)-(dimethoxyhydrazinylidene)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

0
References

0
Patents

799.3528 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 800.36008 271.6
[M+Na]+ 822.34202 276.8
[M-H]- 798.34552 268.1
[M+NH4]+ 817.38662 272.4
[M+K]+ 838.31596 264.0
[M+H-H2O]+ 782.35006 257.7
[M+HCOO]- 844.35100 273.5
[M+CH3COO]- 858.36665 276.2
[M+Na-2H]- 820.32747 278.2
[M]+ 799.35225 284.7
[M]- 799.35335 284.7
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.