CID 135459699

Chembl3246538

Structural Information

Molecular Formula
C52H66N6O14
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)NC(=O)C)/C
InChI
InChI=1S/C52H66N6O14/c1-26-12-11-13-27(2)51(68)55-42-36(24-53-56-38(61)25-57-19-21-58(22-20-57)35-16-14-34(15-17-35)54-32(7)59)46(65)39-40(47(42)66)45(64)31(6)49-41(39)50(67)52(9,72-49)70-23-18-37(69-10)28(3)48(71-33(8)60)30(5)44(63)29(4)43(26)62/h11-18,23-24,26,28-30,37,43-44,48,62-66H,19-22,25H2,1-10H3,(H,54,59)(H,55,68)(H,56,61)/b12-11+,23-18+,27-13-,53-24+/t26-,28+,29+,30+,37-,43-,44+,48+,52-/m0/s1
InChIKey
BKZJGWPAHBWMDT-DNUFYHDGSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[(E)-[[2-[4-(4-acetamidophenyl)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

998.4637 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 999.47098 294.6
[M+Na]+ 1021.4529 299.9
[M-H]- 997.45642 289.9
[M+NH4]+ 1016.4975 295.0
[M+K]+ 1037.4269 285.8
[M+H-H2O]+ 981.46096 277.9
[M+HCOO]- 1043.4619 295.6
[M+CH3COO]- 1057.4776 297.5
[M+Na-2H]- 1019.4384 301.0
[M]+ 998.46315 311.9
[M]- 998.46425 311.9
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.