CID 46233300

Pterocarpanquinone

Structural Information

Molecular Formula
C19H12O4
SMILES
C1[C@H]2[C@@H](C3=C(O1)C(=O)C4=CC=CC=C4C3=O)OC5=CC=CC=C25
InChI
InChI=1S/C19H12O4/c20-16-11-6-1-2-7-12(11)17(21)19-15(16)18-13(9-22-19)10-5-3-4-8-14(10)23-18/h1-8,13,18H,9H2/t13-,18+/m1/s1
InChIKey
BUEHOQICFGQBNY-ACJLOTCBSA-N
Compound name
(2S,10S)-3,12-dioxapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),4,6,8,15,17,19-heptaene-14,21-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

22
References

1
Patents

304.07355 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.08083 163.2
[M+Na]+ 327.06277 173.4
[M-H]- 303.06627 172.0
[M+NH4]+ 322.10737 181.3
[M+K]+ 343.03671 170.2
[M+H-H2O]+ 287.07081 156.3
[M+HCOO]- 349.07175 178.8
[M+CH3COO]- 363.08740 175.7
[M+Na-2H]- 325.04822 169.7
[M]+ 304.07300 165.2
[M]- 304.07410 165.2
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