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 231.4
[M+Na]+ 641.14767 236.4
[M-H]- 617.15117 228.5
[M+NH4]+ 636.19227 233.0
[M+K]+ 657.12161 225.7
[M+H-H2O]+ 601.15571 222.0
[M+HCOO]- 663.15665 235.2
[M+CH3COO]- 677.17230 265.7
[M+Na-2H]- 639.13312 253.3
[M]+ 618.15790 240.1
[M]- 618.15900 240.1
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.