PubChemLite - Nco 700 (C26H39N3O8)

Structural Information

Molecular Formula

SMILES

CCOC(=O)[C@H]1[C@@H](O1)C(=O)NC(CC(C)C)C(=O)N2CCN(CC2)CC3=C(C(=C(C=C3)OC)OC)OC

InChI

InChI=1S/C26H39N3O8/c1-7-36-26(32)23-22(37-23)24(30)27-18(14-16(2)3)25(31)29-12-10-28(11-13-29)15-17-8-9-19(33-4)21(35-6)20(17)34-5/h8-9,16,18,22-23H,7,10-15H2,1-6H3,(H,27,30)/t18?,22-,23-/m1/s1

InChIKey

UCQXHOZNZSIQIO-YMDSNFKLSA-N

Compound name

ethyl (2R,3R)-3-[[4-methyl-1-oxo-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]pentan-2-yl]carbamoyl]oxirane-2-carboxylate

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]+	522.28102	225.7
[M+Na]+	544.26296	228.1
[M-H]-	520.26646	232.4
[M+NH4]+	539.30756	222.7
[M+K]+	560.23690	226.9
[M+H-H2O]+	504.27100	215.7
[M+HCOO]-	566.27194	236.8
[M+CH3COO]-	580.28759	251.5
[M+Na-2H]-	542.24841	218.7
[M]+	521.27319	234.9
[M]-	521.27429	234.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

522.28102

225.7

[M+Na]+

544.26296

228.1

[M-H]-

520.26646

232.4

[M+NH4]+

539.30756

222.7

[M+K]+

560.23690

226.9

[M+H-H2O]+

504.27100

215.7

[M+HCOO]-

566.27194

236.8

[M+CH3COO]-

580.28759

251.5

[M+Na-2H]-

542.24841

218.7

[M]+

521.27319

234.9

[M]-

521.27429

234.9

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

Nco 700

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe