CID 441143

Actinorhodin

Structural Information

Molecular Formula
C32H26O14
SMILES
C[C@@H]1C2=C(C[C@H](O1)CC(=O)O)C(=O)C3=C(C2=O)C(=O)C(=CC3=O)C4=CC(=C5C(=C4O)C(=C6[C@H](O[C@@H](CC6=C5O)CC(=O)O)C)O)O
InChI
InChI=1S/C32H26O14/c1-9-21-15(3-11(45-9)5-19(35)36)29(41)23-17(33)7-13(27(39)25(23)31(21)43)14-8-18(34)24-26(28(14)40)32(44)22-10(2)46-12(6-20(37)38)4-16(22)30(24)42/h7-12,33,39,41,43H,3-6H2,1-2H3,(H,35,36)(H,37,38)/t9-,10-,11+,12+/m1/s1
InChIKey
MGFJRQUGYNFFDQ-WYUUTHIRSA-N
Compound name
2-[(1R,3S)-8-[(1R,3S)-3-(carboxymethyl)-5,6,9,10-tetrahydroxy-1-methyl-3,4-dihydro-1H-benzo[g]isochromen-8-yl]-1-methyl-5,6,9,10-tetraoxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

434
References

1481
Patents

634.13226 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 635.13954 237.4
[M+Na]+ 657.12148 239.6
[M+NH4]+ 652.16608 238.6
[M+K]+ 673.09542 245.1
[M-H]- 633.12498 233.3
[M+Na-2H]- 655.10693 257.8
[M]+ 634.13171 236.7
[M]- 634.13281 236.7
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