PubChemLite - Majusculamide a (C28H45N3O5)

Structural Information

Molecular Formula

SMILES

CCCCCCCC(=O)[C@@H](C)C(=O)N(C)[C@H](CC1=CC=C(C=C1)OC)C(=O)N(C)[C@@H](C(C)C)C(=O)N

InChI

InChI=1S/C28H45N3O5/c1-8-9-10-11-12-13-24(32)20(4)27(34)30(5)23(18-21-14-16-22(36-7)17-15-21)28(35)31(6)25(19(2)3)26(29)33/h14-17,19-20,23,25H,8-13,18H2,1-7H3,(H2,29,33)/t20-,23-,25+/m1/s1

InChIKey

KKNYIFDIQAVMQG-XRODADMRSA-N

Compound name

(2R)-N-[(2R)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-methylamino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-N,2-dimethyl-3-oxodecanamide

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]+	504.34318	231.8
[M+Na]+	526.32512	238.3
[M-H]-	502.32862	229.3
[M+NH4]+	521.36972	237.0
[M+K]+	542.29906	230.7
[M+H-H2O]+	486.33316	222.4
[M+HCOO]-	548.33410	214.2
[M+CH3COO]-	562.34975	262.2
[M+Na-2H]-	524.31057	219.2
[M]+	503.33535	216.3
[M]-	503.33645	216.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

504.34318

231.8

[M+Na]+

526.32512

238.3

[M-H]-

502.32862

229.3

[M+NH4]+

521.36972

237.0

[M+K]+

542.29906

230.7

[M+H-H2O]+

486.33316

222.4

[M+HCOO]-

548.33410

214.2

[M+CH3COO]-

562.34975

262.2

[M+Na-2H]-

524.31057

219.2

[M]+

503.33535

216.3

[M]-

503.33645

216.3

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

Majusculamide a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe