PubChemLite - Chembl30434 (C30H29NO13)

Structural Information

Molecular Formula

SMILES

CC(=O)OC1=C(C=C(C=C1)/C=C/C(=O)NC(COC(=O)/C=C/C2=CC(=C(C=C2)OC(=O)C)OC(=O)C)C(=O)OC)OC(=O)C

InChI

InChI=1S/C30H29NO13/c1-17(32)41-24-10-6-21(14-26(24)43-19(3)34)8-12-28(36)31-23(30(38)39-5)16-40-29(37)13-9-22-7-11-25(42-18(2)33)27(15-22)44-20(4)35/h6-15,23H,16H2,1-5H3,(H,31,36)/b12-8+,13-9+

InChIKey

DYNBPLCSQQIQFD-QHKWOANTSA-N

Compound name

methyl 2-[[(E)-3-(3,4-diacetyloxyphenyl)prop-2-enoyl]amino]-3-[(E)-3-(3,4-diacetyloxyphenyl)prop-2-enoyl]oxypropanoate

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]+	612.17118	227.7
[M+Na]+	634.15312	242.1
[M-H]-	610.15662	240.6
[M+NH4]+	629.19772	248.6
[M+K]+	650.12706	232.6
[M+H-H2O]+	594.16116	235.8
[M+HCOO]-	656.16210	237.4
[M+CH3COO]-	670.17775	261.7
[M+Na-2H]-	632.13857	221.6
[M]+	611.16335	228.8
[M]-	611.16445	228.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

612.17118

227.7

[M+Na]+

634.15312

242.1

[M-H]-

610.15662

240.6

[M+NH4]+

629.19772

248.6

[M+K]+

650.12706

232.6

[M+H-H2O]+

594.16116

235.8

[M+HCOO]-

656.16210

237.4

[M+CH3COO]-

670.17775

261.7

[M+Na-2H]-

632.13857

221.6

[M]+

611.16335

228.8

[M]-

611.16445

228.8

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

Chembl30434

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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