CID 24776464

Rugulosin a

Structural Information

Molecular Formula
C30H22O10
SMILES
CC1=CC2=C(C(=C1)O)C(=C3C(=O)[C@H]4[C@H]([C@H]5[C@]3(C2=O)[C@@H]6[C@H]([C@H]5[C@@]47C(=C(C8=C(C7=O)C=C(C=C8O)C)O)C6=O)O)O)O
InChI
InChI=1S/C30H22O10/c1-7-3-9-13(11(31)5-7)21(33)17-25(37)20-23(35)15-16-24(36)19(29(15,17)27(9)39)26(38)18-22(34)14-10(28(40)30(16,18)20)4-8(2)6-12(14)32/h3-6,15-16,19-20,23-24,31-36H,1-2H3/t15-,16-,19+,20+,23-,24-,29+,30+/m0/s1
InChIKey
QFDPVUTXKUGISP-PUTAFCBNSA-N
Compound name
(1R,2S,13R,14S,15R,16R,17S,28S)-8,10,14,23,25,28-hexahydroxy-6,21-dimethyloctacyclo[14.11.1.02,11.02,15.04,9.013,17.017,26.019,24]octacosa-4(9),5,7,10,19(24),20,22,25-octaene-3,12,18,27-tetrone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

20
References

15
Patents

542.1213 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 543.12858 218.8
[M+Na]+ 565.11052 226.4
[M-H]- 541.11402 218.7
[M+NH4]+ 560.15512 234.2
[M+K]+ 581.08446 222.1
[M+H-H2O]+ 525.11856 213.2
[M+HCOO]- 587.11950 215.4
[M+CH3COO]- 601.13515 256.7
[M+Na-2H]- 563.09597 257.1
[M]+ 542.12075 259.2
[M]- 542.12185 259.2
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