CID 135483880

[pentahydroxy-[[(3-hydroxy-2,2-diphenyl-propanoyl)hydrazono]methyl]-methoxy-heptamethyl-dioxo-[?]yl] acetate

Structural Information

Molecular Formula
C53H61N3O14
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=NNC(=O)C(CO)(C5=CC=CC=C5)C6=CC=CC=C6)/C
InChI
InChI=1S/C53H61N3O14/c1-27-17-16-18-28(2)50(65)55-41-36(25-54-56-51(66)53(26-57,34-19-12-10-13-20-34)35-21-14-11-15-22-35)45(62)38-39(46(41)63)44(61)32(6)48-40(38)49(64)52(8,70-48)68-24-23-37(67-9)29(3)47(69-33(7)58)31(5)43(60)30(4)42(27)59/h10-25,27,29-31,37,42-43,47,57,59-63H,26H2,1-9H3,(H,55,65)(H,56,66)/b17-16+,24-23+,28-18-,54-25?/t27-,29+,30+,31+,37-,42-,43+,47+,52-/m0/s1
InChIKey
WNWZVDVWRVSRPD-LQQBFAPZSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,27,29-pentahydroxy-26-[[(3-hydroxy-2,2-diphenylpropanoyl)hydrazinylidene]methyl]-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

963.41534 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 964.42262 292.6
[M+Na]+ 986.40456 300.4
[M-H]- 962.40806 291.3
[M+NH4]+ 981.44916 294.8
[M+K]+ 1002.3785 286.0
[M+H-H2O]+ 946.41260 276.1
[M+HCOO]- 1008.4135 295.4
[M+CH3COO]- 1022.4292 297.4
[M+Na-2H]- 984.39001 300.1
[M]+ 963.41479 312.6
[M]- 963.41589 312.6
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.