CID 7018878

99524-11-5

Structural Information

Molecular Formula
C17H19N3O4
SMILES
C[C@@H](C(=O)NC1=CC2=CC=CC=C2C=C1)NC(=O)[C@H](CC(=O)O)N
InChI
InChI=1S/C17H19N3O4/c1-10(19-17(24)14(18)9-15(21)22)16(23)20-13-7-6-11-4-2-3-5-12(11)8-13/h2-8,10,14H,9,18H2,1H3,(H,19,24)(H,20,23)(H,21,22)/t10-,14-/m0/s1
InChIKey
XJJJPMOPFLKYID-HZMBPMFUSA-N
Compound name
(3S)-3-amino-4-[[(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

329.13754 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.14482 175.7
[M+Na]+ 352.12676 177.9
[M-H]- 328.13026 177.5
[M+NH4]+ 347.17136 187.8
[M+K]+ 368.10070 176.1
[M+H-H2O]+ 312.13480 167.9
[M+HCOO]- 374.13574 194.6
[M+CH3COO]- 388.15139 215.9
[M+Na-2H]- 350.11221 176.2
[M]+ 329.13699 172.9
[M]- 329.13809 172.9
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.