CID 457142

2-({(5s,6s)-1,6,9,14-tetrahydroxy-5-[3-hydroxy-6-methyl-5-(n-methylphenylcarbonylamino)-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
C47H48N2O19
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)C(=O)C8=CC=CC=C8
InChI
InChI=1S/C47H48N2O19/c1-16-11-24-30(37(56)27(16)43(60)48-17(2)45(62)63)29-22(14-23-31(38(29)57)34(53)21-12-20(64-5)13-25(50)28(21)33(23)52)35(54)41(24)67-47-40(59)42(68-46-39(58)36(55)26(51)15-65-46)32(18(3)66-47)49(4)44(61)19-9-7-6-8-10-19/h6-14,17-18,26,32,35-36,39-42,46-47,50-51,54-59H,15H2,1-5H3,(H,48,60)(H,62,63)/t17?,18?,26?,32?,35-,36?,39?,40?,41-,42?,46?,47?/m0/s1
InChIKey
RFCPCXLFCXDVEU-JSLRDNMCSA-N
Compound name
2-[[(5S,6S)-5-[5-[benzoyl(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

944.28516 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 945.29244 303.1
[M+Na]+ 967.27438 307.1
[M-H]- 943.27788 305.3
[M+NH4]+ 962.31898 306.5
[M+K]+ 983.24832 300.5
[M+H-H2O]+ 927.28242 293.3
[M+HCOO]- 989.28336 306.8
[M+CH3COO]- 1003.2990 309.0
[M+Na-2H]- 965.25983 332.1
[M]+ 944.28461 328.4
[M]- 944.28571 328.4
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.