CID 457132

2-[((5s,6s)-1,6,9,14-tetrahydroxy-5-{3-hydroxy-6-methyl-5-[methyl(2-oxobutyl)amino]-4-(3,4,5-trihydroxyperhydro-2h-pyran-2-yloxy)perhydro-2h-pyran-2-yloxy}-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[3,4-a]naphthacen-2-yl)carbonylamino]propanoic acid

Structural Information

Molecular Formula
C44H50N2O19
SMILES
CCC(=O)CN(C)C1C(OC(C(C1OC2C(C(C(CO2)O)O)O)O)O[C@@H]3[C@H](C4=CC5=C(C(=C4C6=C3C=C(C(=C6O)C(=O)NC(C)C(=O)O)C)O)C(=O)C7=C(C5=O)C(=CC(=C7)OC)O)O)C
InChI
InChI=1S/C44H50N2O19/c1-7-17(47)12-46(5)30-16(4)63-44(38(57)40(30)65-43-37(56)34(53)24(49)13-62-43)64-39-22-8-14(2)25(41(58)45-15(3)42(59)60)35(54)28(22)27-20(33(39)52)11-21-29(36(27)55)32(51)19-9-18(61-6)10-23(48)26(19)31(21)50/h8-11,15-16,24,30,33-34,37-40,43-44,48-49,52-57H,7,12-13H2,1-6H3,(H,45,58)(H,59,60)/t15?,16?,24?,30?,33-,34?,37?,38?,39-,40?,43?,44?/m0/s1
InChIKey
MXNSPBGDMBMILA-PBOKNIDESA-N
Compound name
2-[[(5S,6S)-1,6,9,14-tetrahydroxy-5-[3-hydroxy-6-methyl-5-[methyl(2-oxobutyl)amino]-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

910.3008 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 911.30808 298.4
[M+Na]+ 933.29002 300.9
[M-H]- 909.29352 299.4
[M+NH4]+ 928.33462 300.9
[M+K]+ 949.26396 295.1
[M+H-H2O]+ 893.29806 289.8
[M+HCOO]- 955.29900 301.4
[M+CH3COO]- 969.31465 303.8
[M+Na-2H]- 931.27547 327.6
[M]+ 910.30025 319.4
[M]- 910.30135 319.4
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.