CID 135511291

[[(e)-[2-dimethylaminoethyl(methyl)hydrazono]methyl]-pentahydroxy-methoxy-heptamethyl-dioxo-[?]yl] acetate

Structural Information

Molecular Formula
C43H60N4O12
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)CCN(C)C)/C
InChI
InChI=1S/C43H60N4O12/c1-21-14-13-15-22(2)42(55)45-33-28(20-44-47(11)18-17-46(9)10)37(52)30-31(38(33)53)36(51)26(6)40-32(30)41(54)43(8,59-40)57-19-16-29(56-12)23(3)39(58-27(7)48)25(5)35(50)24(4)34(21)49/h13-16,19-21,23-25,29,34-35,39,49-53H,17-18H2,1-12H3,(H,45,55)/b14-13+,19-16+,22-15-,44-20+/t21-,23+,24+,25+,29-,34-,35+,39+,43-/m0/s1
InChIKey
VWAZQADAIWYNOW-OVUDOYLPSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[(E)-[2-(dimethylamino)ethyl-methylhydrazinylidene]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

824.4208 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 825.42808 276.9
[M+Na]+ 847.41002 282.2
[M-H]- 823.41352 274.1
[M+NH4]+ 842.45462 278.1
[M+K]+ 863.38396 269.6
[M+H-H2O]+ 807.41806 262.4
[M+HCOO]- 869.41900 279.1
[M+CH3COO]- 883.43465 281.6
[M+Na-2H]- 845.39547 286.3
[M]+ 824.42025 294.0
[M]- 824.42135 294.0
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.