371927-22-9 (C29H38N2O6)

Structural Information

Molecular Formula

SMILES

CCN(CC)CCN1C(/C(=C(/C2=CC(=C(C=C2)OC(C)C)C)\O)/C(=O)C1=O)C3=CC(=C(C=C3)O)OCC

InChI

InChI=1S/C29H38N2O6/c1-7-30(8-2)14-15-31-26(20-10-12-22(32)24(17-20)36-9-3)25(28(34)29(31)35)27(33)21-11-13-23(19(6)16-21)37-18(4)5/h10-13,16-18,26,32-33H,7-9,14-15H2,1-6H3/b27-25+

InChIKey

NLXAGJBJEZOJLK-IMVLJIQESA-N

Compound name

(4E)-1-[2-(diethylamino)ethyl]-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione

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]+	511.280256	225.5
[M+Na]+	533.262198	229.1
[M-H]-	509.265704	232.5
[M+NH4]+	528.306803	231.5
[M+K]+	549.236138	225.8
[M+H-H2O]+	493.270240	216.1
[M+HCOO]-	555.271181	240.6
[M+CH3COO]-	569.286831	250.8
[M+Na-2H]-	531.247646	215.8
[M]+	510.27243142	230.8
[M]-	510.27352858	230.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

511.280256

225.5

[M+Na]+

533.262198

229.1

[M-H]-

509.265704

232.5

[M+NH4]+

528.306803

231.5

[M+K]+

549.236138

225.8

[M+H-H2O]+

493.270240

216.1

[M+HCOO]-

555.271181

240.6

[M+CH3COO]-

569.286831

250.8

[M+Na-2H]-

531.247646

215.8

[M]+

510.27243142

230.8

[M]-

510.27352858

230.8

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

371927-22-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe