PubChemLite - N-[(6s)-6-carboxy-6-(glycylamino)hexanoyl]-d-alanyl-d-alanine (C15H26N4O7)

Structural Information

Molecular Formula

SMILES

C[C@H](C(=O)N[C@H](C)C(=O)O)NC(=O)CCCC[C@@H](C(=O)O)NC(=O)CN

InChI

InChI=1S/C15H26N4O7/c1-8(13(22)18-9(2)14(23)24)17-11(20)6-4-3-5-10(15(25)26)19-12(21)7-16/h8-10H,3-7,16H2,1-2H3,(H,17,20)(H,18,22)(H,19,21)(H,23,24)(H,25,26)/t8-,9-,10+/m1/s1

InChIKey

RALBRZJHHGWNNU-BBBLOLIVSA-N

Compound name

(2S)-2-[(2-aminoacetyl)amino]-7-[[(2R)-1-[[(1R)-1-carboxyethyl]amino]-1-oxopropan-2-yl]amino]-7-oxoheptanoic 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]+	375.18743	193.5
[M+Na]+	397.16937	206.9
[M-H]-	373.17287	205.0
[M+NH4]+	392.21397	198.8
[M+K]+	413.14331	188.5
[M+H-H2O]+	357.17741	180.2
[M+HCOO]-	419.17835	183.8
[M+CH3COO]-	433.19400	226.2
[M+Na-2H]-	395.15482	180.6
[M]+	374.17960	182.2
[M]-	374.18070	182.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

375.18743

193.5

[M+Na]+

397.16937

206.9

[M-H]-

373.17287

205.0

[M+NH4]+

392.21397

198.8

[M+K]+

413.14331

188.5

[M+H-H2O]+

357.17741

180.2

[M+HCOO]-

419.17835

183.8

[M+CH3COO]-

433.19400

226.2

[M+Na-2H]-

395.15482

180.6

[M]+

374.17960

182.2

[M]-

374.18070

182.2

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

N-[(6s)-6-carboxy-6-(glycylamino)hexanoyl]-d-alanyl-d-alanine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe