CID 135459691

Chembl3246530

Structural Information

Molecular Formula
C51H65N5O14
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/NC(=O)CN5CCN(CC5)C6=CC=C(C=C6)OC)/C
InChI
InChI=1S/C51H65N5O14/c1-26-12-11-13-27(2)50(65)53-41-35(24-52-54-37(58)25-55-19-21-56(22-20-55)33-14-16-34(66-9)17-15-33)45(62)38-39(46(41)63)44(61)31(6)48-40(38)49(64)51(8,70-48)68-23-18-36(67-10)28(3)47(69-32(7)57)30(5)43(60)29(4)42(26)59/h11-18,23-24,26,28-30,36,42-43,47,59-63H,19-22,25H2,1-10H3,(H,53,65)(H,54,58)/b12-11+,23-18+,27-13-,52-24+/t26-,28+,29+,30+,36-,42-,43+,47+,51-/m0/s1
InChIKey
BZAREVPOPIKYGF-LYUDJPJCSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,27,29-pentahydroxy-11-methoxy-26-[(E)-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]acetyl]hydrazinylidene]methyl]-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

971.4528 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 972.46008 293.5
[M+Na]+ 994.44202 299.4
[M-H]- 970.44552 288.4
[M+NH4]+ 989.48662 293.9
[M+K]+ 1010.4160 284.3
[M+H-H2O]+ 954.45006 277.3
[M+HCOO]- 1016.4510 294.5
[M+CH3COO]- 1030.4667 296.5
[M+Na-2H]- 992.42747 297.6
[M]+ 971.45225 309.0
[M]- 971.45335 309.0
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.