CID 135459687

Chembl3246526

Structural Information

Molecular Formula
C51H65N5O13
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
InChI
InChI=1S/C51H65N5O13/c1-26-14-16-34(17-15-26)56-21-19-55(20-22-56)25-37(58)54-52-24-35-41-46(63)39-38(45(35)62)40-48(32(7)44(39)61)69-51(9,49(40)64)67-23-18-36(66-10)29(4)47(68-33(8)57)31(6)43(60)30(5)42(59)27(2)12-11-13-28(3)50(65)53-41/h11-18,23-24,27,29-31,36,42-43,47,59-63H,19-22,25H2,1-10H3,(H,53,65)(H,54,58)/b12-11+,23-18+,28-13-,52-24+/t27-,29+,30+,31+,36-,42-,43+,47+,51-/m0/s1
InChIKey
OYDKXYDHRFNUTK-WMEFCINUSA-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-26-[(E)-[[2-[4-(4-methylphenyl)piperazin-1-yl]acetyl]hydrazinylidene]methyl]-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

955.4579 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 956.46518 292.5
[M+Na]+ 978.44712 298.6
[M-H]- 954.45062 287.5
[M+NH4]+ 973.49172 293.0
[M+K]+ 994.42106 283.5
[M+H-H2O]+ 938.45516 276.2
[M+HCOO]- 1000.4561 293.6
[M+CH3COO]- 1014.4718 295.7
[M+Na-2H]- 976.43257 296.7
[M]+ 955.45735 308.7
[M]- 955.45845 308.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.