CID 104802

Arg-gly-asp

Structural Information

Molecular Formula
C12H22N6O6
SMILES
C(C[C@@H](C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)O)N)CN=C(N)N
InChI
InChI=1S/C12H22N6O6/c13-6(2-1-3-16-12(14)15)10(22)17-5-8(19)18-7(11(23)24)4-9(20)21/h6-7H,1-5,13H2,(H,17,22)(H,18,19)(H,20,21)(H,23,24)(H4,14,15,16)/t6-,7-/m0/s1
InChIKey
IYMAXBFPHPZYIK-BQBZGAKWSA-N
Compound name
(2S)-2-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]butanedioic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

4798
References

54526
Patents

346.1601 Da
Monoisotopic Mass

-6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.16738 177.7
[M+Na]+ 369.14932 176.2
[M-H]- 345.15282 174.3
[M+NH4]+ 364.19392 184.6
[M+K]+ 385.12326 178.5
[M+H-H2O]+ 329.15736 168.6
[M+HCOO]- 391.15830 173.3
[M+CH3COO]- 405.17395 227.0
[M+Na-2H]- 367.13477 171.7
[M]+ 346.15955 171.4
[M]- 346.16065 171.4
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