CID 135459692

Chembl3246531

Structural Information

Molecular Formula
C56H67N5O14
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)OC7=CC=CC=C7)/C
InChI
InChI=1S/C56H67N5O14/c1-30-14-13-15-31(2)55(70)58-46-40(28-57-59-42(63)29-60-23-25-61(26-24-60)37-18-20-39(21-19-37)74-38-16-11-10-12-17-38)50(67)43-44(51(46)68)49(66)35(6)53-45(43)54(69)56(8,75-53)72-27-22-41(71-9)32(3)52(73-36(7)62)34(5)48(65)33(4)47(30)64/h10-22,27-28,30,32-34,41,47-48,52,64-68H,23-26,29H2,1-9H3,(H,58,70)(H,59,63)/b14-13+,27-22+,31-15-,57-28+/t30-,32+,33+,34+,41-,47-,48+,52+,56-/m0/s1
InChIKey
YETKKFJIBSFVBC-TYGZDDNMSA-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-phenoxyphenyl)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

1033.4685 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1034.4758 298.2
[M+Na]+ 1056.4577 305.2
[M-H]- 1032.4612 294.2
[M+NH4]+ 1051.5023 299.3
[M+K]+ 1072.4317 289.7
[M+H-H2O]+ 1016.4658 281.2
[M+HCOO]- 1078.4667 299.8
[M+CH3COO]- 1092.4824 301.6
[M+Na-2H]- 1054.4432 303.0
[M]+ 1033.4680 317.1
[M]- 1033.4690 317.1
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.