PubChemLite - D-(l-a-aminoadipoyl)-l-cysteinyl-d-cyclopropylglycine (C14H23N3O6S)

Structural Information

Molecular Formula

SMILES

C1CC1[C@H](C(=O)O)NC(=O)[C@H](CS)NC(=O)CCC[C@@H](C(=O)O)N

InChI

InChI=1S/C14H23N3O6S/c15-8(13(20)21)2-1-3-10(18)16-9(6-24)12(19)17-11(14(22)23)7-4-5-7/h7-9,11,24H,1-6,15H2,(H,16,18)(H,17,19)(H,20,21)(H,22,23)/t8-,9-,11+/m0/s1

InChIKey

QDTDEZBVMFHOLY-ATZCPNFKSA-N

Compound name

(2S)-2-amino-6-[[(2R)-1-[[(R)-carboxy(cyclopropyl)methyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-6-oxohexanoic 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]+	362.13805	171.3
[M+Na]+	384.11999	171.9
[M-H]-	360.12349	170.8
[M+NH4]+	379.16459	176.2
[M+K]+	400.09393	168.5
[M+H-H2O]+	344.12803	164.3
[M+HCOO]-	406.12897	182.2
[M+CH3COO]-	420.14462	219.4
[M+Na-2H]-	382.10544	165.9
[M]+	361.13022	173.4
[M]-	361.13132	173.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

362.13805

171.3

[M+Na]+

384.11999

171.9

[M-H]-

360.12349

170.8

[M+NH4]+

379.16459

176.2

[M+K]+

400.09393

168.5

[M+H-H2O]+

344.12803

164.3

[M+HCOO]-

406.12897

182.2

[M+CH3COO]-

420.14462

219.4

[M+Na-2H]-

382.10544

165.9

[M]+

361.13022

173.4

[M]-

361.13132

173.4

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

D-(l-a-aminoadipoyl)-l-cysteinyl-d-cyclopropylglycine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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