PubChemLite - Arg-glu-asp (C15H26N6O8)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C15H26N6O8/c16-7(2-1-5-19-15(17)18)12(26)20-8(3-4-10(22)23)13(27)21-9(14(28)29)6-11(24)25/h7-9H,1-6,16H2,(H,20,26)(H,21,27)(H,22,23)(H,24,25)(H,28,29)(H4,17,18,19)/t7-,8-,9-/m0/s1

InChIKey

XLWSGICNBZGYTA-CIUDSAMLSA-N

Compound name

(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-carboxybutanoyl]amino]butanedioic 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]+	419.18848	186.5
[M+Na]+	441.17042	201.7
[M-H]-	417.17392	203.0
[M+NH4]+	436.21502	190.3
[M+K]+	457.14436	190.6
[M+H-H2O]+	401.17846	184.3
[M+HCOO]-	463.17940	170.3
[M+CH3COO]-	477.19505	240.0
[M+Na-2H]-	439.15587	181.7
[M]+	418.18065	169.3
[M]-	418.18175	169.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

419.18848

186.5

[M+Na]+

441.17042

201.7

[M-H]-

417.17392

203.0

[M+NH4]+

436.21502

190.3

[M+K]+

457.14436

190.6

[M+H-H2O]+

401.17846

184.3

[M+HCOO]-

463.17940

170.3

[M+CH3COO]-

477.19505

240.0

[M+Na-2H]-

439.15587

181.7

[M]+

418.18065

169.3

[M]-

418.18175

169.3

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

Arg-glu-asp

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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