CID 86289507

8-demethyl-8-(2,3-o-dimethyl-alpha-l-rhamnosyl)tetracenomycin c

Structural Information

Molecular Formula
C30H32O15
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)OC)O
InChI
InChI=1S/C30H32O15/c1-10-17-12(8-14(18(10)27(37)43-6)45-28-23(42-5)22(41-4)20(32)11(2)44-28)7-13-19(21(17)33)26(36)29(38)16(31)9-15(40-3)25(35)30(29,39)24(13)34/h7-9,11,20,22-23,25,28,32-33,35,38-39H,1-6H3/t11-,20-,22+,23+,25+,28-,29+,30+/m0/s1
InChIKey
NIRLIWMQNRJEDG-RARRKIFNSA-N
Compound name
methyl (6aR,7S,10aR)-6a,7,10a,12-tetrahydroxy-3-[(2S,3R,4R,5S,6S)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxy-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

632.17413 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 633.18141 235.2
[M+Na]+ 655.16335 240.3
[M-H]- 631.16685 232.6
[M+NH4]+ 650.20795 236.8
[M+K]+ 671.13729 228.8
[M+H-H2O]+ 615.17139 225.7
[M+HCOO]- 677.17233 238.9
[M+CH3COO]- 691.18798 269.6
[M+Na-2H]- 653.14880 257.0
[M]+ 632.17358 244.1
[M]- 632.17468 244.1
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.