CID 444523

Val-arg

Structural Information

Molecular Formula

C₁₁H₂₃N₅O₃

SMILES

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

InChI

InChI=1S/C11H23N5O3/c1-6(2)8(12)9(17)16-7(10(18)19)4-3-5-15-11(13)14/h6-8H,3-5,12H2,1-2H3,(H,16,17)(H,18,19)(H4,13,14,15)/t7-,8-/m0/s1

InChIKey

IBIDRSSEHFLGSD-YUMQZZPRSA-N

Compound name

(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 3055
Patents: 273.18008 Da
Monoisotopic Mass: -4.6
XlogP (predicted)

Profile

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]+	274.187356	168.1
[M+Na]+	296.169298	168.4
[M-H]-	272.172804	166.2
[M+NH4]+	291.213903	181.1
[M+K]+	312.143238	169.5
[M+H-H2O]+	256.177340	160.1
[M+HCOO]-	318.178281	188.6
[M+CH3COO]-	332.193931	214.3
[M+Na-2H]-	294.154746	163.0
[M]+	273.17953142	162.1
[M]-	273.18062858	162.1

Literature stripe

literature stripe

Patent stripe

patents stripe