PubChemLite - Arginyl-arginyl-arginine (C18H38N12O4)

Structural Information

Molecular Formula

SMILES

C(C[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)N)CN=C(N)N

InChI

InChI=1S/C18H38N12O4/c19-10(4-1-7-26-16(20)21)13(31)29-11(5-2-8-27-17(22)23)14(32)30-12(15(33)34)6-3-9-28-18(24)25/h10-12H,1-9,19H2,(H,29,31)(H,30,32)(H,33,34)(H4,20,21,26)(H4,22,23,27)(H4,24,25,28)/t10-,11-,12-/m0/s1

InChIKey

XPSGESXVBSQZPL-SRVKXCTJSA-N

Compound name

(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoic 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]+	487.32118	226.0
[M+Na]+	509.30312	230.3
[M+NH4]+	504.34772	230.9
[M+K]+	525.27706	218.1
[M-H]-	485.30662	224.0
[M+Na-2H]-	507.28857	243.2
[M]+	486.31335	229.5
[M]-	486.31445	229.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

487.32118

226.0

[M+Na]+

509.30312

230.3

[M+NH4]+

504.34772

230.9

[M+K]+

525.27706

218.1

[M-H]-

485.30662

224.0

[M+Na-2H]-

507.28857

243.2

[M]+

486.31335

229.5

[M]-

486.31445

229.5

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

Arginyl-arginyl-arginine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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