CID 460803

(5s,6s)-5-{[4,6-dideoxy-4-(methylamino)-3-o-pentopyranosylhexopyranosyl]oxy}-n-{(1r)-2-[(dimethylamino)oxy]-1-methyl-2-oxoethyl}-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6,8,13-tetrahydrobenzo[a]tetracene-2-carboxamide

Structural Information

Molecular Formula
C42H49N3O18
SMILES
CC1C(C(C(C(O1)O[C@@H]2[C@H](C3=CC4=C(C(=C3C5=C2C=C(C(=C5O)C(=O)N[C@H](C)C(=O)ON(C)C)C)O)C(=O)C6=C(C4=O)C(=CC(=C6)OC)O)O)O)OC7C(C(C(CO7)O)O)O)NC
InChI
InChI=1S/C42H49N3O18/c1-13-8-20-26(33(52)23(13)39(56)44-14(2)40(57)63-45(5)6)25-18(11-19-27(34(25)53)30(49)17-9-16(58-7)10-21(46)24(17)29(19)48)31(50)37(20)61-42-36(55)38(28(43-4)15(3)60-42)62-41-35(54)32(51)22(47)12-59-41/h8-11,14-15,22,28,31-32,35-38,41-43,46-47,50-55H,12H2,1-7H3,(H,44,56)/t14-,15?,22?,28?,31+,32?,35?,36?,37+,38?,41?,42?/m1/s1
InChIKey
UFODYOBBJWOXBJ-DYGLELDTSA-N
Compound name
dimethylamino (2R)-2-[[(5S,6S)-1,6,9,14-tetrahydroxy-5-[3-hydroxy-6-methyl-5-(methylamino)-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]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

883.3011 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 884.30838 295.4
[M+Na]+ 906.29032 298.0
[M-H]- 882.29382 295.3
[M+NH4]+ 901.33492 297.8
[M+K]+ 922.26426 293.5
[M+H-H2O]+ 866.29836 287.0
[M+HCOO]- 928.29930 298.4
[M+CH3COO]- 942.31495 300.8
[M+Na-2H]- 904.27577 325.7
[M]+ 883.30055 316.4
[M]- 883.30165 316.4
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.