PubChemLite - Nsc699165 (C29H28O12)

Structural Information

Molecular Formula

SMILES

CC(=O)OC1=C(C=C(C=C1)/C=C/C(=O)OCCCOC(=O)/C=C/C2=CC(=C(C=C2)OC(=O)C)OC(=O)C)OC(=O)C

InChI

InChI=1S/C29H28O12/c1-18(30)38-24-10-6-22(16-26(24)40-20(3)32)8-12-28(34)36-14-5-15-37-29(35)13-9-23-7-11-25(39-19(2)31)27(17-23)41-21(4)33/h6-13,16-17H,5,14-15H2,1-4H3/b12-8+,13-9+

InChIKey

WUMADTZQXQCLTE-QHKWOANTSA-N

Compound name

3-[(E)-3-(3,4-diacetyloxyphenyl)prop-2-enoyl]oxypropyl (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]+	569.16538	224.4
[M+Na]+	591.14732	226.6
[M-H]-	567.15082	229.9
[M+NH4]+	586.19192	232.4
[M+K]+	607.12126	227.8
[M+H-H2O]+	551.15536	214.3
[M+HCOO]-	613.15630	230.8
[M+CH3COO]-	627.17195	250.6
[M+Na-2H]-	589.13277	217.6
[M]+	568.15755	237.4
[M]-	568.15865	237.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

569.16538

224.4

[M+Na]+

591.14732

226.6

[M-H]-

567.15082

229.9

[M+NH4]+

586.19192

232.4

[M+K]+

607.12126

227.8

[M+H-H2O]+

551.15536

214.3

[M+HCOO]-

613.15630

230.8

[M+CH3COO]-

627.17195

250.6

[M+Na-2H]-

589.13277

217.6

[M]+

568.15755

237.4

[M]-

568.15865

237.4

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

Nsc699165

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe