CID 86289504

8-demethyl-8-alpha-l-rhamnosyl-tetracenomycin c

Structural Information

Molecular Formula
C28H28O15
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)O)O)O
InChI
InChI=1S/C28H28O15/c1-8-15-10(6-12(16(8)25(37)41-4)43-26-21(33)20(32)18(30)9(2)42-26)5-11-17(19(15)31)24(36)27(38)14(29)7-13(40-3)23(35)28(27,39)22(11)34/h5-7,9,18,20-21,23,26,30-33,35,38-39H,1-4H3/t9-,18-,20+,21+,23+,26-,27+,28+/m0/s1
InChIKey
QIJXKOOPLDVFLW-DWENXZEQSA-N
Compound name
methyl (6aR,7S,10aR)-6a,7,10a,12-tetrahydroxy-8-methoxy-1-methyl-6,10,11-trioxo-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-7H-tetracene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

604.1428 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 605.15008 227.6
[M+Na]+ 627.13202 232.4
[M-H]- 603.13552 224.5
[M+NH4]+ 622.17662 229.1
[M+K]+ 643.10596 222.6
[M+H-H2O]+ 587.14006 218.2
[M+HCOO]- 649.14100 231.3
[M+CH3COO]- 663.15665 235.6
[M+Na-2H]- 625.11747 249.5
[M]+ 604.14225 236.1
[M]- 604.14335 236.1
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

patents stripe