PubChemLite - Dtxsid501010215 (C42H34O16)

Structural Information

Molecular Formula

SMILES

COC1=C(C=CC(=C1)C(=O)O[C@@H]2CO[C@H]3[C@@H]2OC[C@H]3OC(=O)C4=CC(=C(C=C4)OC(=O)C5=CC=C(C=C5)OC(=O)C=C)OC)OC(=O)C6=CC=C(C=C6)OC(=O)C=C

InChI

InChI=1S/C42H34O16/c1-5-35(43)53-27-13-7-23(8-14-27)39(45)55-29-17-11-25(19-31(29)49-3)41(47)57-33-21-51-38-34(22-52-37(33)38)58-42(48)26-12-18-30(32(20-26)50-4)56-40(46)24-9-15-28(16-10-24)54-36(44)6-2/h5-20,33-34,37-38H,1-2,21-22H2,3-4H3/t33-,34-,37-,38-/m1/s1

InChIKey

RCXJSWHFNRJVJP-MYZQXJPJSA-N

Compound name

[(3R,3aR,6R,6aR)-6-[3-methoxy-4-(4-prop-2-enoyloxybenzoyl)oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 3-methoxy-4-(4-prop-2-enoyloxybenzoyl)oxybenzoate

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]+	795.19198	275.5
[M+Na]+	817.17392	279.7
[M+NH4]+	812.21852	278.1
[M+K]+	833.14786	280.5
[M-H]-	793.17742	273.2
[M+Na-2H]-	815.15937	292.3
[M]+	794.18415	276.7
[M]-	794.18525	276.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

795.19198

275.5

[M+Na]+

817.17392

279.7

[M+NH4]+

812.21852

278.1

[M+K]+

833.14786

280.5

[M-H]-

793.17742

273.2

[M+Na-2H]-

815.15937

292.3

[M]+

794.18415

276.7

[M]-

794.18525

276.7

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

Dtxsid501010215

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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