CID 86289741

S-(hercyn-2-yl)-l-cysteine s-oxide

Structural Information

Molecular Formula
C12H21N4O5S
SMILES
C[N+](C)(C)[C@@H](CC1=CN=C(N1)S(=O)C[C@@H](C(=O)O)N)C(=O)O
InChI
InChI=1S/C12H20N4O5S/c1-16(2,3)9(11(19)20)4-7-5-14-12(15-7)22(21)6-8(13)10(17)18/h5,8-9H,4,6,13H2,1-3H3,(H2-,14,15,17,18,19,20)/p+1/t8-,9-,22?/m0/s1
InChIKey
CSTNDZVKJNPMIG-PTZMPWRZSA-O
Compound name
[(1S)-2-[2-[(2R)-2-amino-2-carboxyethyl]sulfinyl-1H-imidazol-5-yl]-1-carboxyethyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

31
Patents

333.12326 Da
Monoisotopic Mass

-4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.13054 168.5
[M+Na]+ 356.11248 172.7
[M+NH4]+ 351.15708 171.2
[M+K]+ 372.08642 175.2
[M-H]- 332.11598 165.4
[M+Na-2H]- 354.09793 168.0
[M]+ 333.12271 168.0
[M]- 333.12381 168.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe