CID 5133

Nsc131122

Structural Information

Molecular Formula
C17H22N4O8S
SMILES
C1=CC(=CC=C1CSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)[N+](=O)[O-]
InChI
InChI=1S/C17H22N4O8S/c18-12(17(26)27)5-6-14(22)20-13(16(25)19-7-15(23)24)9-30-8-10-1-3-11(4-2-10)21(28)29/h1-4,12-13H,5-9,18H2,(H,19,25)(H,20,22)(H,23,24)(H,26,27)
InChIKey
OAWORKDPTSAMBZ-UHFFFAOYSA-N
Compound name
2-amino-5-[[1-(carboxymethylamino)-3-[(4-nitrophenyl)methylsulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

77
Patents

442.11584 Da
Monoisotopic Mass

-2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.12312 191.7
[M+Na]+ 465.10506 192.8
[M+NH4]+ 460.14966 191.6
[M+K]+ 481.07900 195.2
[M-H]- 441.10856 189.1
[M+Na-2H]- 463.09051 189.8
[M]+ 442.11529 190.2
[M]- 442.11639 190.2
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