PubChemLite - Phaseollin (C20H18O4)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[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

Adduct

m/z

Predicted CCS (Å²)

[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 (Å²) per adduct calculated using CCSbase.

Phaseollin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe