PubChemLite - Nsc702982 (C30H30N2O12)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C30H30N2O12/c1-17(33)41-24-10-6-21(14-26(24)43-19(3)35)8-12-28(37)31-16-23(30(39)40-5)32-29(38)13-9-22-7-11-25(42-18(2)34)27(15-22)44-20(4)36/h6-15,23H,16H2,1-5H3,(H,31,37)(H,32,38)/b12-8+,13-9+

InChIKey

USVRHAGCOAUNPO-QHKWOANTSA-N

Compound name

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

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]+	611.18718	227.7
[M+Na]+	633.16912	243.6
[M-H]-	609.17262	242.0
[M+NH4]+	628.21372	246.9
[M+K]+	649.14306	233.2
[M+H-H2O]+	593.17716	224.6
[M+HCOO]-	655.17810	235.5
[M+CH3COO]-	669.19375	265.2
[M+Na-2H]-	631.15457	221.6
[M]+	610.17935	225.9
[M]-	610.18045	225.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

611.18718

227.7

[M+Na]+

633.16912

243.6

[M-H]-

609.17262

242.0

[M+NH4]+

628.21372

246.9

[M+K]+

649.14306

233.2

[M+H-H2O]+

593.17716

224.6

[M+HCOO]-

655.17810

235.5

[M+CH3COO]-

669.19375

265.2

[M+Na-2H]-

631.15457

221.6

[M]+

610.17935

225.9

[M]-

610.18045

225.9

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

Nsc702982

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe