CID 86289506

8-demethyl-8-(2-o-methyl-alpha-l-rhamnosyl)tetracenomycin c

Structural Information

Molecular Formula
C29H30O15
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC3=CC4=C(C(=C3C(=C2C(=O)OC)C)O)C(=O)[C@@]5(C(=O)C=C([C@H]([C@@]5(C4=O)O)O)OC)O)OC)O)O
InChI
InChI=1S/C29H30O15/c1-9-16-11(7-13(17(9)26(37)42-5)44-27-22(41-4)21(33)19(31)10(2)43-27)6-12-18(20(16)32)25(36)28(38)15(30)8-14(40-3)24(35)29(28,39)23(12)34/h6-8,10,19,21-22,24,27,31-33,35,38-39H,1-5H3/t10-,19-,21+,22+,24+,27-,28+,29+/m0/s1
InChIKey
HDQAHAYFRSTUFM-LMEYJBJCSA-N
Compound name
methyl (6aR,7S,10aR)-3-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxy-6a,7,10a,12-tetrahydroxy-8-methoxy-1-methyl-6,10,11-trioxo-7H-tetracene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

618.15845 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 619.16573 230.8
[M+Na]+ 641.14767 230.7
[M+NH4]+ 636.19227 230.6
[M+K]+ 657.12161 236.3
[M-H]- 617.15117 224.4
[M+Na-2H]- 639.13312 249.0
[M]+ 618.15790 228.6
[M]- 618.15900 228.6
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.