CID 91572

Phaseollin

Structural Information

Molecular Formula
C20H18O4
SMILES
CC1(C=CC2=C(O1)C=CC3=C2O[C@@H]4[C@H]3COC5=C4C=CC(=C5)O)C
InChI
InChI=1S/C20H18O4/c1-20(2)8-7-14-16(24-20)6-5-12-15-10-22-17-9-11(21)3-4-13(17)19(15)23-18(12)14/h3-9,15,19,21H,10H2,1-2H3/t15-,19-/m0/s1
InChIKey
LWTDZKXXJRRKDG-KXBFYZLASA-N
Compound name
(2R,11R)-17,17-dimethyl-4,12,18-trioxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),5(10),6,8,14(19),15,20-heptaen-7-ol
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

127
References

23069
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 171.9
[M+Na]+ 345.10972 182.2
[M-H]- 321.11322 180.1
[M+NH4]+ 340.15432 189.6
[M+K]+ 361.08366 180.1
[M+H-H2O]+ 305.11776 165.1
[M+HCOO]- 367.11870 184.2
[M+CH3COO]- 381.13435 183.7
[M+Na-2H]- 343.09517 178.8
[M]+ 322.11995 174.9
[M]- 322.12105 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