CID 135459698

Chembl3246537

Structural Information

Molecular Formula
C51H62N6O13
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#N)/C
InChI
InChI=1S/C51H62N6O13/c1-26-11-10-12-27(2)50(66)54-41-35(24-53-55-37(59)25-56-18-20-57(21-19-56)34-15-13-33(23-52)14-16-34)45(63)38-39(46(41)64)44(62)31(6)48-40(38)49(65)51(8,70-48)68-22-17-36(67-9)28(3)47(69-32(7)58)30(5)43(61)29(4)42(26)60/h10-17,22,24,26,28-30,36,42-43,47,60-64H,18-21,25H2,1-9H3,(H,54,66)(H,55,59)/b11-10+,22-17+,27-12-,53-24+/t26-,28+,29+,30+,36-,42-,43+,47+,51-/m0/s1
InChIKey
BQHXUUFUEUFBDI-RQRWJEBJSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[(E)-[[2-[4-(4-cyanophenyl)piperazin-1-yl]acetyl]hydrazinylidene]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

966.4375 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 967.44478 303.5
[M+Na]+ 989.42672 307.5
[M-H]- 965.43022 293.3
[M+NH4]+ 984.47132 302.0
[M+K]+ 1005.4007 293.8
[M+H-H2O]+ 949.43476 286.8
[M+HCOO]- 1011.4357 302.4
[M+CH3COO]- 1025.4514 304.1
[M+Na-2H]- 987.41217 306.1
[M]+ 966.43695 316.5
[M]- 966.43805 316.5
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.