CID 457130

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

Structural Information

Molecular Formula
C42H46N2O20
SMILES
CC1C(C(C(C(O1)O[C@@H]2[C@H](C3=CC4=C(C(=C3C5=C2C=C(C(=C5O)C(=O)NC(C)C(=O)O)C)O)C(=O)C6=C(C4=O)C(=CC(=C6)OC)O)O)O)OC7C(C(C(CO7)O)O)O)N(C)CC(=O)O
InChI
InChI=1S/C42H46N2O20/c1-12-6-19-26(33(53)23(12)39(57)43-13(2)40(58)59)25-17(9-18-27(34(25)54)30(50)16-7-15(60-5)8-20(45)24(16)29(18)49)31(51)37(19)63-42-36(56)38(28(14(3)62-42)44(4)10-22(47)48)64-41-35(55)32(52)21(46)11-61-41/h6-9,13-14,21,28,31-32,35-38,41-42,45-46,51-56H,10-11H2,1-5H3,(H,43,57)(H,47,48)(H,58,59)/t13?,14?,21?,28?,31-,32?,35?,36?,37-,38?,41?,42?/m0/s1
InChIKey
IAJNGOYMZRMMKL-FBHJYLPISA-N
Compound name
2-[[(5S,6S)-5-[5-[carboxymethyl(methyl)amino]-3-hydroxy-6-methyl-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-1,6,9,14-tetrahydroxy-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

898.2644 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 899.27168 294.4
[M+Na]+ 921.25362 296.6
[M-H]- 897.25712 295.4
[M+NH4]+ 916.29822 296.8
[M+K]+ 937.22756 291.6
[M+H-H2O]+ 881.26166 286.1
[M+HCOO]- 943.26260 297.4
[M+CH3COO]- 957.27825 299.9
[M+Na-2H]- 919.23907 323.3
[M]+ 898.26385 314.1
[M]- 898.26495 314.1
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.