PubChemLite - Cycloheterophyllin (C30H30O7)

Structural Information

Molecular Formula

SMILES

CC(=CCC1=C2C(=C(C3=C1OC4=C(C3=O)C(OC5=CC(=C(C=C54)O)O)C=C(C)C)O)C=CC(O2)(C)C)C

InChI

InChI=1S/C30H30O7/c1-14(2)7-8-17-27-16(9-10-30(5,6)37-27)25(33)24-26(34)23-22(11-15(3)4)35-21-13-20(32)19(31)12-18(21)29(23)36-28(17)24/h7,9-13,22,31-33H,8H2,1-6H3

InChIKey

ZZPIXEJZTXAVCX-UHFFFAOYSA-N

Compound name

6,7,15-trihydroxy-19,19-dimethyl-22-(3-methylbut-2-enyl)-11-(2-methylprop-1-enyl)-2,10,20-trioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3(12),4,6,8,15,17,21-octaen-13-one

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]+	503.20644	224.4
[M+Na]+	525.18838	238.9
[M+NH4]+	520.23298	230.9
[M+K]+	541.16232	230.9
[M-H]-	501.19188	230.0
[M+Na-2H]-	523.17383	223.2
[M]+	502.19861	228.3
[M]-	502.19971	228.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

503.20644

224.4

[M+Na]+

525.18838

238.9

[M+NH4]+

520.23298

230.9

[M+K]+

541.16232

230.9

[M-H]-

501.19188

230.0

[M+Na-2H]-

523.17383

223.2

[M]+

502.19861

228.3

[M]-

502.19971

228.3

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

Cycloheterophyllin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe