CID 70683013

Steffimycin

Structural Information

Molecular Formula
C28H30O13
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@](C(=O)C3=CC4=C(C(=C23)O)C(=O)C5=C(C4=O)C=C(C=C5O)OC)(C)O)OC)OC)O)O
InChI
InChI=1S/C28H30O13/c1-9-18(30)22(34)24(38-4)27(40-9)41-23-17-13(25(35)28(2,36)26(23)39-5)8-12-16(21(17)33)20(32)15-11(19(12)31)6-10(37-3)7-14(15)29/h6-9,18,22-24,26-27,29-30,33-34,36H,1-5H3/t9-,18-,22+,23+,24+,26-,27-,28+/m0/s1
InChIKey
HWMJTJZEJBSVCG-GPDBLRFJSA-N
Compound name
(2S,3S,4R)-4-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxy-2,5,7-trihydroxy-3,9-dimethoxy-2-methyl-3,4-dihydrotetracene-1,6,11-trione
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

16
References

786
Patents

574.16864 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 575.17592 228.6
[M+Na]+ 597.15786 235.0
[M-H]- 573.16136 232.1
[M+NH4]+ 592.20246 232.8
[M+K]+ 613.13180 237.3
[M+H-H2O]+ 557.16590 219.8
[M+HCOO]- 619.16684 230.5
[M+CH3COO]- 633.18249 259.4
[M+Na-2H]- 595.14331 250.9
[M]+ 574.16809 235.5
[M]- 574.16919 235.5
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.