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

19
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

literature stripe

Patent stripe

patents stripe