CID 131876110

Flavomycelin

Structural Information

Molecular Formula
C30H22O12
SMILES
CC1=CC(=C2C(=C1O)C(=O)[C@]34[C@@H]5[C@@H]6[C@H]([C@H]3C(=O)C7=C(C8=C(C=C(C(=C8C(=O)[C@@]67[C@@H]([C@@H]5O)C(=O)C4=C2O)O)C)O)O)O)O
InChI
InChI=1S/C30H22O12/c1-5-3-7(31)9-11(19(5)33)27(41)29-13-14-24(38)17(29)26(40)16-22(36)10-8(32)4-6(2)20(34)12(10)28(42)30(14,16)18(23(13)37)25(39)15(29)21(9)35/h3-4,13-14,17-18,23-24,31-38H,1-2H3/t13-,14-,17+,18+,23-,24-,29+,30+/m1/s1
InChIKey
FAZDYVMEXQHRLI-TZRHFUAUSA-N
Compound name
(1S,2R,13S,14R,15S,16S,17R,28R)-5,8,10,14,20,23,25,28-octahydroxy-6,21-dimethyloctacyclo[14.11.1.02,11.02,15.04,9.013,17.017,26.019,24]octacosa-4,6,8,10,19,21,23,25-octaene-3,12,18,27-tetrone
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

21
References

48
Patents

574.11115 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 575.11843 252.5
[M+Na]+ 597.10037 259.4
[M-H]- 573.10387 250.5
[M+NH4]+ 592.14497 255.3
[M+K]+ 613.07431 258.7
[M+H-H2O]+ 557.10841 245.0
[M+HCOO]- 619.10935 256.9
[M+CH3COO]- 633.12500 260.4
[M+Na-2H]- 595.08582 261.3
[M]+ 574.11060 262.5
[M]- 574.11170 262.5
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.