CID 135459689

Chembl3246528

Structural Information

Molecular Formula
C53H69N5O13
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)C(C)C)/C
InChI
InChI=1S/C53H69N5O13/c1-27(2)35-15-17-36(18-16-35)58-22-20-57(21-23-58)26-39(60)56-54-25-37-43-48(65)41-40(47(37)64)42-50(33(8)46(41)63)71-53(10,51(42)66)69-24-19-38(68-11)30(5)49(70-34(9)59)32(7)45(62)31(6)44(61)28(3)13-12-14-29(4)52(67)55-43/h12-19,24-25,27-28,30-32,38,44-45,49,61-65H,20-23,26H2,1-11H3,(H,55,67)(H,56,60)/b13-12+,24-19+,29-14-,54-25+/t28-,30+,31+,32+,38-,44-,45+,49+,53-/m0/s1
InChIKey
CWRDZTRNVWLRDV-OZQATPLFSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-26-[(E)-[[2-[4-(4-propan-2-ylphenyl)piperazin-1-yl]acetyl]hydrazinylidene]methyl]-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

983.4892 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 984.49648 296.4
[M+Na]+ 1006.4784 302.4
[M-H]- 982.48192 292.0
[M+NH4]+ 1001.5230 297.0
[M+K]+ 1022.4524 287.0
[M+H-H2O]+ 966.48646 279.8
[M+HCOO]- 1028.4874 297.6
[M+CH3COO]- 1042.5031 299.5
[M+Na-2H]- 1004.4639 301.5
[M]+ 983.48865 314.0
[M]- 983.48975 314.0
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.