CID 146209

(+)-oxanthromicin

Structural Information

Molecular Formula
C36H30O12
SMILES
CC1=C(C2=C(C=C1)[C@](C3=CC(=C(C(=C3C2=O)C)C(=O)O)O)(C)OO[C@]4(C5=C(C(=C(C=C5)C)O)C(=O)C6=C(C(=C(C=C64)O)C(=O)O)C)C)O
InChI
InChI=1S/C36H30O12/c1-13-7-9-17-27(29(13)39)31(41)23-15(3)25(33(43)44)21(37)11-19(23)35(17,5)47-48-36(6)18-10-8-14(2)30(40)28(18)32(42)24-16(4)26(34(45)46)22(38)12-20(24)36/h7-12,37-40H,1-6H3,(H,43,44)(H,45,46)/t35-,36-/m0/s1
InChIKey
IEVJARSTOGQGJT-ZPGRZCPFSA-N
Compound name
(10R)-10-[(9R)-3-carboxy-2,5-dihydroxy-4,6,9-trimethyl-10-oxoanthracen-9-yl]peroxy-3,8-dihydroxy-1,7,10-trimethyl-9-oxoanthracene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

6
Patents

654.1737 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 655.18098 243.6
[M+Na]+ 677.16292 253.4
[M-H]- 653.16642 244.7
[M+NH4]+ 672.20752 247.8
[M+K]+ 693.13686 238.3
[M+H-H2O]+ 637.17096 231.4
[M+HCOO]- 699.17190 249.6
[M+CH3COO]- 713.18755 275.4
[M+Na-2H]- 675.14837 265.4
[M]+ 654.17315 266.0
[M]- 654.17425 266.0
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