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]+ 330.144816 175.7
[M+Na]+ 352.126758 177.9
[M-H]- 328.130264 177.5
[M+NH4]+ 347.171363 187.8
[M+K]+ 368.100698 176.1
[M+H-H2O]+ 312.134800 167.9
[M+HCOO]- 374.135741 194.6
[M+CH3COO]- 388.151391 215.9
[M+Na-2H]- 350.112206 176.2
[M]+ 329.13699142 172.9
[M]- 329.13808858 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.