PubChemLite - Nsc702990 (C29H28N2O12)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C29H28N2O12/c1-16(32)40-23-9-5-20(13-25(23)42-18(3)34)7-11-27(36)30-15-22(29(38)39)31-28(37)12-8-21-6-10-24(41-17(2)33)26(14-21)43-19(4)35/h5-14,22H,15H2,1-4H3,(H,30,36)(H,31,37)(H,38,39)/b11-7+,12-8+

InChIKey

OGYFOUPGPIQYNE-MKICQXMISA-N

Compound name

2,3-bis[[(E)-3-(3,4-diacetyloxyphenyl)prop-2-enoyl]amino]propanoic acid

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]+	597.17153	221.8
[M+Na]+	619.15347	236.7
[M-H]-	595.15697	235.8
[M+NH4]+	614.19807	238.7
[M+K]+	635.12741	226.2
[M+H-H2O]+	579.16151	220.8
[M+HCOO]-	641.16245	228.2
[M+CH3COO]-	655.17810	261.4
[M+Na-2H]-	617.13892	222.7
[M]+	596.16370	218.7
[M]-	596.16480	218.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

597.17153

221.8

[M+Na]+

619.15347

236.7

[M-H]-

595.15697

235.8

[M+NH4]+

614.19807

238.7

[M+K]+

635.12741

226.2

[M+H-H2O]+

579.16151

220.8

[M+HCOO]-

641.16245

228.2

[M+CH3COO]-

655.17810

261.4

[M+Na-2H]-

617.13892

222.7

[M]+

596.16370

218.7

[M]-

596.16480

218.7

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

Nsc702990

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe