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

12
Patents

322.1205 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.127776 171.9
[M+Na]+ 345.109718 182.2
[M-H]- 321.113224 180.1
[M+NH4]+ 340.154323 189.6
[M+K]+ 361.083658 180.1
[M+H-H2O]+ 305.117760 165.1
[M+HCOO]- 367.118701 184.2
[M+CH3COO]- 381.134351 183.7
[M+Na-2H]- 343.095166 178.8
[M]+ 322.11995142 174.9
[M]- 322.12104858 174.9
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