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
1
Annotation Hits

15
References

1186
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

literature stripe

Patent stripe

patents stripe