CID 44602459

Beta-asp-arg zwitterion

Structural Information

Molecular Formula
C10H19N5O5
SMILES
C(C[C@@H](C(=O)O)NC(=O)C[C@@H](C(=O)O)N)CN=C(N)N
InChI
InChI=1S/C10H19N5O5/c11-5(8(17)18)4-7(16)15-6(9(19)20)2-1-3-14-10(12)13/h5-6H,1-4,11H2,(H,15,16)(H,17,18)(H,19,20)(H4,12,13,14)/t5-,6-/m0/s1
InChIKey
QCGCETFHYOEVAI-WDSKDSINSA-N
Compound name
(2S)-2-[[(3S)-3-amino-3-carboxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

61
Patents

289.1386 Da
Monoisotopic Mass

-5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.14588 165.6
[M+Na]+ 312.12782 165.8
[M-H]- 288.13132 162.4
[M+NH4]+ 307.17242 176.9
[M+K]+ 328.10176 167.1
[M+H-H2O]+ 272.13586 157.4
[M+HCOO]- 334.13680 185.5
[M+CH3COO]- 348.15245 213.3
[M+Na-2H]- 310.11327 160.9
[M]+ 289.13805 159.4
[M]- 289.13915 159.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe