CID 6441245

Dioxamycin

Structural Information

Molecular Formula
C38H40O15
SMILES
C[C@H]1[C@@H](O[C@@](O1)(C)C(=O)O)/C=C/C=C/C=C/C(=O)OC2CC[C@@H](O[C@@H]2C)C3=C(C4=C(C=C3)C(=O)C5=C(C4=O)C=C[C@]6([C@@]5(C(=O)[C@@H]([C@@](C6)(C)O)O)O)O)O
InChI
InChI=1S/C38H40O15/c1-18-23(51-26(39)10-8-6-5-7-9-24-19(2)52-36(4,53-24)34(45)46)13-14-25(50-18)20-11-12-21-27(29(20)40)30(41)22-15-16-37(48)17-35(3,47)32(43)33(44)38(37,49)28(22)31(21)42/h5-12,15-16,18-19,23-25,32,40,43,47-49H,13-14,17H2,1-4H3,(H,45,46)/b6-5+,9-7+,10-8+/t18-,19+,23?,24+,25-,32+,35+,36+,37+,38-/m1/s1
InChIKey
HWMMBHOXHRVLCU-QOUANJGESA-N
Compound name
(2S,4S,5S)-4-[(1E,3E,5E)-7-[(2R,6R)-6-[(2R,3S,4aR,12bS)-2,3,4a,8,12b-pentahydroxy-3-methyl-1,7,12-trioxo-2,4-dihydrobenzo[a]anthracen-9-yl]-2-methyloxan-3-yl]oxy-7-oxohepta-1,3,5-trienyl]-2,5-dimethyl-1,3-dioxolane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

5648
Patents

736.2367 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 737.24398 247.4
[M+Na]+ 759.22592 250.2
[M-H]- 735.22942 246.8
[M+NH4]+ 754.27052 249.1
[M+K]+ 775.19986 243.9
[M+H-H2O]+ 719.23396 239.5
[M+HCOO]- 781.23490 250.8
[M+CH3COO]- 795.25055 254.6
[M+Na-2H]- 757.21137 268.6
[M]+ 736.23615 256.8
[M]- 736.23725 256.8
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