CID 118752978

Chembl3508142

Structural Information

Molecular Formula
C33H39NO17
SMILES
C[C@H]1[C@@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(CO)O)O)N)OC6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O
InChI
InChI=1S/C33H39NO17/c1-10-29(50-32-28(43)26(41)27(42)30(51-32)31(44)45)13(34)6-17(48-10)49-15-8-33(46,16(36)9-35)7-12-19(15)25(40)21-20(23(12)38)22(37)11-4-3-5-14(47-2)18(11)24(21)39/h3-5,10,13,15-17,26-30,32,35-36,38,40-43,46H,6-9,34H2,1-2H3,(H,44,45)/t10-,13-,15-,16?,17-,26-,27-,28+,29-,30-,32?,33-/m0/s1
InChIKey
RNWJVHMQGJRPRU-AELQINFYSA-N
Compound name
(2S,3S,4S,5R)-6-[(2S,3R,4S,6R)-4-amino-6-[[(1S,3S)-3-(1,2-dihydroxyethyl)-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-2-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

721.2218 Da
Monoisotopic Mass

-2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 722.22908 253.6
[M+Na]+ 744.21102 255.9
[M-H]- 720.21452 249.9
[M+NH4]+ 739.25562 254.7
[M+K]+ 760.18496 251.9
[M+H-H2O]+ 704.21906 245.1
[M+HCOO]- 766.22000 256.3
[M+CH3COO]- 780.23565 259.9
[M+Na-2H]- 742.19647 279.2
[M]+ 721.22125 264.5
[M]- 721.22235 264.5
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.