PubChemLite - N-[(5s)-5-amino-5-carboxypentanoyl]-l-homocysteyl-d-valine (C15H27N3O6S)

Structural Information

Molecular Formula

SMILES

CC(C)[C@H](C(=O)O)NC(=O)[C@H](CCS)NC(=O)CCC[C@@H](C(=O)O)N

InChI

InChI=1S/C15H27N3O6S/c1-8(2)12(15(23)24)18-13(20)10(6-7-25)17-11(19)5-3-4-9(16)14(21)22/h8-10,12,25H,3-7,16H2,1-2H3,(H,17,19)(H,18,20)(H,21,22)(H,23,24)/t9-,10-,12+/m0/s1

InChIKey

WDPVNDRNBJNETA-JBLDHEPKSA-N

Compound name

(2S)-2-amino-6-[[(2S)-1-[[(1R)-1-carboxy-2-methylpropyl]amino]-1-oxo-4-sulfanylbutan-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]+	378.16933	190.6
[M+Na]+	400.15127	188.4
[M-H]-	376.15477	185.5
[M+NH4]+	395.19587	203.7
[M+K]+	416.12521	188.3
[M+H-H2O]+	360.15931	182.8
[M+HCOO]-	422.16025	189.4
[M+CH3COO]-	436.17590	223.0
[M+Na-2H]-	398.13672	181.2
[M]+	377.16150	190.3
[M]-	377.16260	190.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

378.16933

190.6

[M+Na]+

400.15127

188.4

[M-H]-

376.15477

185.5

[M+NH4]+

395.19587

203.7

[M+K]+

416.12521

188.3

[M+H-H2O]+

360.15931

182.8

[M+HCOO]-

422.16025

189.4

[M+CH3COO]-

436.17590

223.0

[M+Na-2H]-

398.13672

181.2

[M]+

377.16150

190.3

[M]-

377.16260

190.3

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

N-[(5s)-5-amino-5-carboxypentanoyl]-l-homocysteyl-d-valine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe