CID 52501

N-alpha-tosyl-l-arginine trihydrate

Structural Information

Molecular Formula
C13H20N4O4S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)N[C@@H](CCCN=C(N)N)C(=O)O
InChI
InChI=1S/C13H20N4O4S/c1-9-4-6-10(7-5-9)22(20,21)17-11(12(18)19)3-2-8-16-13(14)15/h4-7,11,17H,2-3,8H2,1H3,(H,18,19)(H4,14,15,16)/t11-/m0/s1
InChIKey
KFNRNFXZFIRNEO-NSHDSACASA-N
Compound name
(2S)-5-(diaminomethylideneamino)-2-[(4-methylphenyl)sulfonylamino]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

292
Patents

328.1205 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.12778 173.3
[M+Na]+ 351.10972 177.0
[M+NH4]+ 346.15432 176.5
[M+K]+ 367.08366 174.0
[M-H]- 327.11322 172.7
[M+Na-2H]- 349.09517 174.8
[M]+ 328.11995 173.3
[M]- 328.12105 173.3
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