PubChemLite - Yuvalamide a (C28H45N3O7)

Structural Information

Molecular Formula

SMILES

CCC(C)C1C(=O)NCC(=O)OC(C(C(=O)NC(C(=O)OC(C(=O)N1)C(C)C)C(C)C)(C)C)CCCC#C

InChI

InChI=1S/C28H45N3O7/c1-10-12-13-14-19-28(8,9)27(36)31-21(16(3)4)26(35)38-23(17(5)6)25(34)30-22(18(7)11-2)24(33)29-15-20(32)37-19/h1,16-19,21-23H,11-15H2,2-9H3,(H,29,33)(H,30,34)(H,31,36)

InChIKey

OZERVWIVAZGTKP-UHFFFAOYSA-N

Compound name

6-butan-2-yl-15,15-dimethyl-16-pent-4-ynyl-9,12-di(propan-2-yl)-1,10-dioxa-4,7,13-triazacyclohexadecane-2,5,8,11,14-pentone

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]+	536.33302	218.1
[M+Na]+	558.31496	223.1
[M-H]-	534.31846	212.1
[M+NH4]+	553.35956	214.6
[M+K]+	574.28890	220.1
[M+H-H2O]+	518.32300	209.0
[M+HCOO]-	580.32394	213.6
[M+CH3COO]-	594.33959	244.6
[M+Na-2H]-	556.30041	206.6
[M]+	535.32519	208.2
[M]-	535.32629	208.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

536.33302

218.1

[M+Na]+

558.31496

223.1

[M-H]-

534.31846

212.1

[M+NH4]+

553.35956

214.6

[M+K]+

574.28890

220.1

[M+H-H2O]+

518.32300

209.0

[M+HCOO]-

580.32394

213.6

[M+CH3COO]-

594.33959

244.6

[M+Na-2H]-

556.30041

206.6

[M]+

535.32519

208.2

[M]-

535.32629

208.2

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

Yuvalamide a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe