CID 44412112

Nal-glu

Structural Information

Molecular Formula
C18H21N3O4
SMILES
C1=CC=C2C=C(C=CC2=C1)C[C@@H](C(=O)N[C@@H](CCC(=O)N)C(=O)O)N
InChI
InChI=1S/C18H21N3O4/c19-14(17(23)21-15(18(24)25)7-8-16(20)22)10-11-5-6-12-3-1-2-4-13(12)9-11/h1-6,9,14-15H,7-8,10,19H2,(H2,20,22)(H,21,23)(H,24,25)/t14-,15-/m0/s1
InChIKey
VSZVSSYQFUFEQG-GJZGRUSLSA-N
Compound name
(2S)-5-amino-2-[[(2S)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

18
References

273
Patents

343.1532 Da
Monoisotopic Mass

-2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.16048 180.3
[M+Na]+ 366.14242 182.0
[M-H]- 342.14592 181.4
[M+NH4]+ 361.18702 191.5
[M+K]+ 382.11636 179.8
[M+H-H2O]+ 326.15046 172.4
[M+HCOO]- 388.15140 198.3
[M+CH3COO]- 402.16705 219.1
[M+Na-2H]- 364.12787 179.2
[M]+ 343.15265 176.9
[M]- 343.15375 176.9
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