CID 24892735

Protoaphin aglucone(1-)

Structural Information

Molecular Formula
C30H28O11
SMILES
C[C@@H]1[C@H](C2=C([C@H](O1)C)C(=O)C3=C(C=C(C(=C3C2=O)C4=C5[C@@H]([C@H](O[C@@H](C5=C(C6=C4C=C(C=C6O)O)O)C)C)O)O)O)O
InChI
InChI=1S/C30H28O11/c1-8-17-23(26(35)10(3)40-8)20(13-5-12(31)6-14(32)19(13)28(17)37)21-15(33)7-16(34)22-24(21)30(39)25-18(29(22)38)9(2)41-11(4)27(25)36/h5-11,26-27,31-37H,1-4H3/t8-,9-,10-,11-,26-,27-/m1/s1
InChIKey
KLZOEWZFKUESNU-UYFDZFGUSA-N
Compound name
(1R,3R,4S)-4,7,9-trihydroxy-1,3-dimethyl-6-[(1R,3R,4S)-4,7,9,10-tetrahydroxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromen-5-yl]-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

564.16315 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 565.17043 231.6
[M+Na]+ 587.15237 237.8
[M-H]- 563.15587 227.8
[M+NH4]+ 582.19697 234.1
[M+K]+ 603.12631 231.6
[M+H-H2O]+ 547.16041 224.8
[M+HCOO]- 609.16135 236.2
[M+CH3COO]- 623.17700 240.3
[M+Na-2H]- 585.13782 254.0
[M]+ 564.16260 246.5
[M]- 564.16370 246.5
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.