CID 457700

Hexopyranoside, (5s,6s)-5-[[4,6-dideoxy-3-o-hexopyranosyl-4-(methylamino)hexopyranosyl]oxy]-5,6,8,13-tetrahydro-6,9,14-trihydroxy-11-methoxy-2-[[(2-methoxy-1-methyl-2-oxoethyl)amino]carbonyl]-3-methyl-8,13-dioxobenzo[a]naphthacen-1-yl

Structural Information

Molecular Formula
C48H58N2O24
SMILES
CC1C(C(C(C(O1)O[C@@H]2[C@H](C3=CC4=C(C(=C3C5=C2C=C(C(=C5OC6C(C(C(C(O6)CO)O)O)O)C(=O)NC(C)C(=O)OC)C)O)C(=O)C7=C(C4=O)C(=CC(=C7)OC)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)NC
InChI
InChI=1S/C48H58N2O24/c1-13-7-20-27(42(24(13)44(65)50-14(2)45(66)68-6)73-46-38(62)36(60)33(57)22(11-51)70-46)26-18(10-19-28(35(26)59)31(55)17-8-16(67-5)9-21(53)25(17)30(19)54)32(56)41(20)72-48-40(64)43(29(49-4)15(3)69-48)74-47-39(63)37(61)34(58)23(12-52)71-47/h7-10,14-15,22-23,29,32-34,36-41,43,46-49,51-53,56-64H,11-12H2,1-6H3,(H,50,65)/t14?,15?,22?,23?,29?,32-,33?,34?,36?,37?,38?,39?,40?,41-,43?,46?,47?,48?/m0/s1
InChIKey
GEVZBVLELYQHNZ-ATRYFWBFSA-N
Compound name
methyl 2-[[(5S,6S)-6,9,14-trihydroxy-5-[3-hydroxy-6-methyl-5-(methylamino)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-11-methoxy-3-methyl-8,13-dioxo-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1046.3379 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1047.3452 316.9
[M+Na]+ 1069.3271 319.8
[M-H]- 1045.3306 317.5
[M+NH4]+ 1064.3717 319.3
[M+K]+ 1085.3011 315.8
[M+H-H2O]+ 1029.3352 313.3
[M+HCOO]- 1091.3361 319.3
[M+CH3COO]- 1105.3518 321.2
[M+Na-2H]- 1067.3126 347.3
[M]+ 1046.3374 331.6
[M]- 1046.3384 331.6
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.