CID 81732

7300-59-6

Structural Information

Molecular Formula
C11H13N3O5
SMILES
C1=CC(=CC=C1NC(=O)CC[C@@H](C(=O)O)N)[N+](=O)[O-]
InChI
InChI=1S/C11H13N3O5/c12-9(11(16)17)5-6-10(15)13-7-1-3-8(4-2-7)14(18)19/h1-4,9H,5-6,12H2,(H,13,15)(H,16,17)/t9-/m0/s1
InChIKey
WMZTYIRRBCGARG-VIFPVBQESA-N
Compound name
(2S)-2-amino-5-(4-nitroanilino)-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

46
References

597
Patents

267.0855 Da
Monoisotopic Mass

-2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.092776 155.2
[M+Na]+ 290.074718 158.5
[M-H]- 266.078224 156.6
[M+NH4]+ 285.119323 168.5
[M+K]+ 306.048658 153.2
[M+H-H2O]+ 250.082760 152.5
[M+HCOO]- 312.083701 178.0
[M+CH3COO]- 326.099351 192.3
[M+Na-2H]- 288.060166 158.5
[M]+ 267.08495142 151.2
[M]- 267.08604858 151.2
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