CID 135563761

Chebi:142730

Structural Information

Molecular Formula
C43H58N4O13
SMILES
CC1=C2C(=C([C@@](O2)(C)O/C=C/[C@@H]([C@@H](C)[C@H]([C@H](C)[C@@H]([C@H](C)[C@H]([C@@H](C)/C=C/C=C(/C)\C(=O)N)O)O)OC(=O)C)OC)O)C3=C(C1=O)C(=O)C(=O)C(=CNN4CCN(CC4)C)C3=O
InChI
InChI=1S/C43H58N4O13/c1-21(12-11-13-22(2)42(44)56)33(49)24(4)34(50)25(5)39(59-27(7)48)23(3)29(57-10)14-19-58-43(8)41(55)32-30-31(35(51)26(6)40(32)60-43)38(54)37(53)28(36(30)52)20-45-47-17-15-46(9)16-18-47/h11-14,19-21,23-25,29,33-34,39,45,49-50,55H,15-18H2,1-10H3,(H2,44,56)/b12-11+,19-14+,22-13-,28-20?/t21-,23+,24+,25+,29-,33-,34+,39+,43-/m0/s1
InChIKey
UFTBDQYJBWNCLP-RRIDKWAJSA-N
Compound name
[(1E,3S,4R,5S,6R,7R,8R,9S,10S,11E,13Z)-15-amino-7,9-dihydroxy-1-[(2S)-1-hydroxy-2,4-dimethyl-8-[[(4-methylpiperazin-1-yl)amino]methylidene]-5,6,7,9-tetraoxobenzo[e][1]benzofuran-2-yl]oxy-3-methoxy-4,6,8,10,14-pentamethyl-15-oxopentadeca-1,11,13-trien-5-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

838.4 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 839.40728 269.2
[M+Na]+ 861.38922 271.0
[M-H]- 837.39272 273.1
[M+NH4]+ 856.43382 272.0
[M+K]+ 877.36316 260.5
[M+H-H2O]+ 821.39726 252.2
[M+HCOO]- 883.39820 272.9
[M+CH3COO]- 897.41385 275.9
[M+Na-2H]- 859.37467 293.0
[M]+ 838.39945 300.5
[M]- 838.40055 300.5
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.