CID 85114192

Shinpterocarpin

Structural Information

Molecular Formula
C20H18O4
SMILES
CC1(C=CC2=C(O1)C=CC3=C2OCC4C3OC5=C4C=CC(=C5)O)C
InChI
InChI=1S/C20H18O4/c1-20(2)8-7-13-16(24-20)6-5-14-18(13)22-10-15-12-4-3-11(21)9-17(12)23-19(14)15/h3-9,15,19,21H,10H2,1-2H3
InChIKey
QGPHRCQDTPCIQI-UHFFFAOYSA-N
Compound name
17,17-dimethyl-3,12,18-trioxapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),4(9),5,7,14(19),15,20-heptaen-6-ol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

30
Patents

322.1205 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.12778 173.6
[M+Na]+ 345.10972 189.1
[M+NH4]+ 340.15432 185.2
[M+K]+ 361.08366 181.7
[M-H]- 321.11322 181.7
[M+Na-2H]- 343.09517 176.7
[M]+ 322.11995 178.6
[M]- 322.12105 178.6
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