PubChemLite - Chembl31600 (C32H32O12)

Structural Information

Molecular Formula

SMILES

CC(=O)OC1=C(C=C(C=C1)/C=C/C(=O)O[C@@H]2[C@H](CCCC2)OC(=O)/C=C/C3=CC(=C(C=C3)OC(=O)C)OC(=O)C)OC(=O)C

InChI

InChI=1S/C32H32O12/c1-19(33)39-27-13-9-23(17-29(27)41-21(3)35)11-15-31(37)43-25-7-5-6-8-26(25)44-32(38)16-12-24-10-14-28(40-20(2)34)30(18-24)42-22(4)36/h9-18,25-26H,5-8H2,1-4H3/b15-11+,16-12+/t25-,26-/m0/s1

InChIKey

QXRAYWZLWRHXNY-WUZKTWFTSA-N

Compound name

[(1S,2S)-2-[(E)-3-(3,4-diacetyloxyphenyl)prop-2-enoyl]oxycyclohexyl] (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate

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]+	609.19668	233.1
[M+Na]+	631.17862	232.8
[M-H]-	607.18212	240.6
[M+NH4]+	626.22322	233.6
[M+K]+	647.15256	234.3
[M+H-H2O]+	591.18666	222.4
[M+HCOO]-	653.18760	245.9
[M+CH3COO]-	667.20325	258.6
[M+Na-2H]-	629.16407	224.4
[M]+	608.18885	240.6
[M]-	608.18995	240.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

609.19668

233.1

[M+Na]+

631.17862

232.8

[M-H]-

607.18212

240.6

[M+NH4]+

626.22322

233.6

[M+K]+

647.15256

234.3

[M+H-H2O]+

591.18666

222.4

[M+HCOO]-

653.18760

245.9

[M+CH3COO]-

667.20325

258.6

[M+Na-2H]-

629.16407

224.4

[M]+

608.18885

240.6

[M]-

608.18995

240.6

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

Chembl31600

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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