PubChemLite - Sch 3761 (C27H46N4O7)

Structural Information

Molecular Formula

SMILES

CCC(CN1CCCCC1)(C(=O)NC(=O)NC(=O)C(CC)(CN2CCCCC2)C(=O)OCC)C(=O)OCC

InChI

InChI=1S/C27H46N4O7/c1-5-26(23(34)37-7-3,19-30-15-11-9-12-16-30)21(32)28-25(36)29-22(33)27(6-2,24(35)38-8-4)20-31-17-13-10-14-18-31/h5-20H2,1-4H3,(H2,28,29,32,33,36)

InChIKey

OSONMRXQTCYUNC-UHFFFAOYSA-N

Compound name

ethyl 2-[[2-ethoxycarbonyl-2-(piperidin-1-ylmethyl)butanoyl]carbamoylcarbamoyl]-2-(piperidin-1-ylmethyl)butanoate

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]+	539.34398	225.1
[M+Na]+	561.32592	218.5
[M-H]-	537.32942	224.8
[M+NH4]+	556.37052	225.4
[M+K]+	577.29986	219.1
[M+H-H2O]+	521.33396	215.6
[M+HCOO]-	583.33490	230.5
[M+CH3COO]-	597.35055	250.3
[M+Na-2H]-	559.31137	221.5
[M]+	538.33615	222.2
[M]-	538.33725	222.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

539.34398

225.1

[M+Na]+

561.32592

218.5

[M-H]-

537.32942

224.8

[M+NH4]+

556.37052

225.4

[M+K]+

577.29986

219.1

[M+H-H2O]+

521.33396

215.6

[M+HCOO]-

583.33490

230.5

[M+CH3COO]-

597.35055

250.3

[M+Na-2H]-

559.31137

221.5

[M]+

538.33615

222.2

[M]-

538.33725

222.2

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

Sch 3761

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe