CID 135511310

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

Structural Information

Molecular Formula
C38H49N3O13
SMILES
C[C@H]1/C=C/C=C(\C(=O)NC\2=C(C3=C(C(=C4C(=C([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)O)C3=C(/C2=C\NN=O)O)C)O)O)/C
InChI
InChI=1S/C38H49N3O13/c1-16-11-10-12-17(2)37(49)40-28-23(15-39-41-50)32(46)25-26(33(28)47)31(45)21(6)35-27(25)36(48)38(8,54-35)52-14-13-24(51-9)18(3)34(53-22(7)42)20(5)30(44)19(4)29(16)43/h10-16,18-20,24,29-30,34,43-48H,1-9H3,(H,39,50)(H,40,49)/b11-10+,14-13+,17-12-,23-15-/t16-,18+,19+,20+,24-,29-,30+,34+,38-/m0/s1
InChIKey
QULYSAPGRIQIGO-UHACKZLKSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z,26Z)-2,6,15,17,27,29-hexahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-23-oxo-26-[(2-oxohydrazinyl)methylidene]-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1,3,5,9,19,21,25(29),27-octaen-13-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

755.32654 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 756.33382 262.9
[M+Na]+ 778.31576 268.8
[M-H]- 754.31926 258.9
[M+NH4]+ 773.36036 263.9
[M+K]+ 794.28970 256.9
[M+H-H2O]+ 738.32380 249.1
[M+HCOO]- 800.32474 265.2
[M+CH3COO]- 814.34039 268.0
[M+Na-2H]- 776.30121 269.1
[M]+ 755.32599 275.9
[M]- 755.32709 275.9
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.