CID 73804165

(r)-skyrin 2-xyloside

Structural Information

Molecular Formula
C35H26O14
SMILES
CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C(=C(C=C3O)OC4C(C(C(CO4)O)O)O)C5=C6C(=C(C=C5O)O)C(=O)C7=C(C6=O)C=C(C=C7O)C
InChI
InChI=1S/C35H26O14/c1-10-3-12-21(14(36)5-10)32(45)24-17(39)7-16(38)23(27(24)29(12)42)26-20(49-35-34(47)31(44)19(41)9-48-35)8-18(40)25-28(26)30(43)13-4-11(2)6-15(37)22(13)33(25)46/h3-8,19,31,34-41,44,47H,9H2,1-2H3
InChIKey
RTWSMOOOURBUSZ-UHFFFAOYSA-N
Compound name
4,5-dihydroxy-7-methyl-1-(2,4,5-trihydroxy-7-methyl-9,10-dioxoanthracen-1-yl)-2-(3,4,5-trihydroxyoxan-2-yl)oxyanthracene-9,10-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

670.13226 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 671.13954 247.9
[M+Na]+ 693.12148 255.6
[M-H]- 669.12498 246.0
[M+NH4]+ 688.16608 251.0
[M+K]+ 709.09542 246.8
[M+H-H2O]+ 653.12952 238.7
[M+HCOO]- 715.13046 252.8
[M+CH3COO]- 729.14611 256.5
[M+Na-2H]- 691.10693 269.0
[M]+ 670.13171 265.6
[M]- 670.13281 265.6
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.