CID 92207

Amorphigenin

Structural Information

Molecular Formula
C23H22O7
SMILES
COC1=C(C=C2C(=C1)[C@H]3[C@@H](CO2)OC4=C(C3=O)C=CC5=C4C[C@@H](O5)C(=C)CO)OC
InChI
InChI=1S/C23H22O7/c1-11(9-24)16-7-14-15(29-16)5-4-12-22(25)21-13-6-18(26-2)19(27-3)8-17(13)28-10-20(21)30-23(12)14/h4-6,8,16,20-21,24H,1,7,9-10H2,2-3H3/t16-,20-,21+/m1/s1
InChIKey
ZJMLELXRQUXRIU-HBGVWJBISA-N
Compound name
(1S,6R,13S)-6-(3-hydroxyprop-1-en-2-yl)-16,17-dimethoxy-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

11
References

38
Patents

410.13657 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.14385 194.6
[M+Na]+ 433.12579 207.1
[M+NH4]+ 428.17039 201.6
[M+K]+ 449.09973 203.8
[M-H]- 409.12929 200.3
[M+Na-2H]- 431.11124 192.4
[M]+ 410.13602 198.0
[M]- 410.13712 198.0
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