CID 17754108

Cysteine-methylene-carbamoyl-1,10-phenanthroline

Structural Information

Molecular Formula
C17H16N4O3S
SMILES
C1=CC2=CC(=C3C=CC=NC3=C2N=C1)NC(=O)CSC[C@@H](C(=O)O)N
InChI
InChI=1S/C17H16N4O3S/c18-12(17(23)24)8-25-9-14(22)21-13-7-10-3-1-5-19-15(10)16-11(13)4-2-6-20-16/h1-7,12H,8-9,18H2,(H,21,22)(H,23,24)/t12-/m0/s1
InChIKey
ZFGIPRHDRFOMFO-LBPRGKRZSA-N
Compound name
(2R)-2-amino-3-[2-oxo-2-(1,10-phenanthrolin-5-ylamino)ethyl]sulfanylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

356.0943 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.10158 176.7
[M+Na]+ 379.08352 183.2
[M-H]- 355.08702 177.3
[M+NH4]+ 374.12812 187.4
[M+K]+ 395.05746 177.8
[M+H-H2O]+ 339.09156 168.4
[M+HCOO]- 401.09250 189.7
[M+CH3COO]- 415.10815 215.5
[M+Na-2H]- 377.06897 181.9
[M]+ 356.09375 179.3
[M]- 356.09485 179.3
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

No patent data available for this compound.