Protoleucomelone (C32H28O14)

Structural Information

Molecular Formula

SMILES

CC(=O)OC1=CC=C(C=C1)C2=C(C(=C(C(=C2OC(=O)C)OC(=O)C)C3=CC(=C(C=C3)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C

InChI

InChI=1S/C32H28O14/c1-15(33)40-24-11-8-22(9-12-24)27-29(43-18(4)36)31(45-20(6)38)28(32(46-21(7)39)30(27)44-19(5)37)23-10-13-25(41-16(2)34)26(14-23)42-17(3)35/h8-14H,1-7H3

InChIKey

HPFJFTKHDYGPOR-UHFFFAOYSA-N

Compound name

[4-[2,3,5,6-tetraacetyloxy-4-(3,4-diacetyloxyphenyl)phenyl]phenyl] acetate

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]+	637.155176	231.9
[M+Na]+	659.137118	235.0
[M-H]-	635.140624	241.6
[M+NH4]+	654.181723	245.8
[M+K]+	675.111058	240.5
[M+H-H2O]+	619.145160	220.8
[M+HCOO]-	681.146101	242.2
[M+CH3COO]-	695.161751	268.0
[M+Na-2H]-	657.122566	223.8
[M]+	636.14735142	247.5
[M]-	636.14844858	247.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

637.155176

231.9

[M+Na]+

659.137118

235.0

[M-H]-

635.140624

241.6

[M+NH4]+

654.181723

245.8

[M+K]+

675.111058

240.5

[M+H-H2O]+

619.145160

220.8

[M+HCOO]-

681.146101

242.2

[M+CH3COO]-

695.161751

268.0

[M+Na-2H]-

657.122566

223.8

[M]+

636.14735142

247.5

[M]-

636.14844858

247.5

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

Protoleucomelone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe