CID 1550286

Tame

Structural Information

Molecular Formula
C14H22N4O4S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)N[C@@H](CCCN=C(N)N)C(=O)OC
InChI
InChI=1S/C14H22N4O4S/c1-10-5-7-11(8-6-10)23(20,21)18-12(13(19)22-2)4-3-9-17-14(15)16/h5-8,12,18H,3-4,9H2,1-2H3,(H4,15,16,17)/t12-/m0/s1
InChIKey
FKMJXALNHKIDOD-LBPRGKRZSA-N
Compound name
methyl (2S)-5-(diaminomethylideneamino)-2-[(4-methylphenyl)sulfonylamino]pentanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

231
References

776
Patents

342.13617 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.14345 178.0
[M+Na]+ 365.12539 182.0
[M+NH4]+ 360.16999 181.4
[M+K]+ 381.09933 178.4
[M-H]- 341.12889 177.9
[M+Na-2H]- 363.11084 179.8
[M]+ 342.13562 178.2
[M]- 342.13672 178.2
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