CID 122196581

Chembl3638282

Structural Information

Molecular Formula
C14H20N6O8S
SMILES
CN1C=NC(=C1SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)[N+](=O)[O-]
InChI
InChI=1S/C14H20N6O8S/c1-19-6-17-11(20(27)28)13(19)29-5-8(12(24)16-4-10(22)23)18-9(21)3-2-7(15)14(25)26/h6-8H,2-5,15H2,1H3,(H,16,24)(H,18,21)(H,22,23)(H,25,26)/t7-,8-/m0/s1
InChIKey
QEDRSXFCTUSQBY-YUMQZZPRSA-N
Compound name
(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-(3-methyl-5-nitroimidazol-4-yl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

432.10632 Da
Monoisotopic Mass

-4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.11360 188.3
[M+Na]+ 455.09554 187.2
[M-H]- 431.09904 185.8
[M+NH4]+ 450.14014 214.7
[M+K]+ 471.06948 182.4
[M+H-H2O]+ 415.10358 184.0
[M+HCOO]- 477.10452 206.8
[M+CH3COO]- 491.12017 221.2
[M+Na-2H]- 453.08099 186.7
[M]+ 432.10577 186.5
[M]- 432.10687 186.5
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.