PubChemLite - 144337-18-8 (C45H62O8)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCC(=O)C1=C(C(=C(C(=C1O)C2CC(OC3=C2C=CC(=C3)O)C4=CC=C(C=C4)O)O)C(=O)CCCCCCCCCCC)O

InChI

InChI=1S/C45H62O8/c1-3-5-7-9-11-13-15-17-19-21-36(48)41-43(50)40(44(51)42(45(41)52)37(49)22-20-18-16-14-12-10-8-6-4-2)35-30-38(31-23-25-32(46)26-24-31)53-39-29-33(47)27-28-34(35)39/h23-29,35,38,46-47,50-52H,3-22,30H2,1-2H3

InChIKey

CEJAYJCUSZHYDS-UHFFFAOYSA-N

Compound name

1-[3-dodecanoyl-2,4,6-trihydroxy-5-[7-hydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]phenyl]dodecan-1-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]+	731.45174	289.0
[M+Na]+	753.43368	285.4
[M-H]-	729.43718	289.9
[M+NH4]+	748.47828	281.7
[M+K]+	769.40762	280.3
[M+H-H2O]+	713.44172	276.0
[M+HCOO]-	775.44266	291.0
[M+CH3COO]-	789.45831	284.6
[M+Na-2H]-	751.41913	275.8
[M]+	730.44391	294.9
[M]-	730.44501	294.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

731.45174

289.0

[M+Na]+

753.43368

285.4

[M-H]-

729.43718

289.9

[M+NH4]+

748.47828

281.7

[M+K]+

769.40762

280.3

[M+H-H2O]+

713.44172

276.0

[M+HCOO]-

775.44266

291.0

[M+CH3COO]-

789.45831

284.6

[M+Na-2H]-

751.41913

275.8

[M]+

730.44391

294.9

[M]-

730.44501

294.9

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

144337-18-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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