PubChemLite - Galeapeptin gp598 (C29H54N6O7)

Structural Information

Molecular Formula

SMILES

CC(C)CC(C(=O)NC(CC(C)C)C(=O)NC(C(C)C)C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)O)NC(=O)C(C)N

InChI

InChI=1S/C29H54N6O7/c1-14(2)11-20(25(37)31-19(10)29(41)42)34-28(40)23(17(7)8)35-27(39)22(13-16(5)6)33-26(38)21(12-15(3)4)32-24(36)18(9)30/h14-23H,11-13,30H2,1-10H3,(H,31,37)(H,32,36)(H,33,38)(H,34,40)(H,35,39)(H,41,42)

InChIKey

SJYMORTVOOWODL-UHFFFAOYSA-N

Compound name

2-[[2-[[2-[[2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]propanoic acid

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]+	599.41268	220.6
[M+Na]+	621.39462	238.0
[M-H]-	597.39812	241.5
[M+NH4]+	616.43922	237.5
[M+K]+	637.36856	237.2
[M+H-H2O]+	581.40266	222.7
[M+HCOO]-	643.40360	187.0
[M+CH3COO]-	657.41925	282.6
[M+Na-2H]-	619.38007	217.2
[M]+	598.40485	208.4
[M]-	598.40595	208.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

599.41268

220.6

[M+Na]+

621.39462

238.0

[M-H]-

597.39812

241.5

[M+NH4]+

616.43922

237.5

[M+K]+

637.36856

237.2

[M+H-H2O]+

581.40266

222.7

[M+HCOO]-

643.40360

187.0

[M+CH3COO]-

657.41925

282.6

[M+Na-2H]-

619.38007

217.2

[M]+

598.40485

208.4

[M]-

598.40595

208.4

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

Galeapeptin gp598

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe