CID 7020035

H-glu-his-bna

Structural Information

Molecular Formula
C21H23N5O4
SMILES
C1=CC=C2C=C(C=CC2=C1)NC(=O)[C@H](CC3=CN=CN3)NC(=O)[C@H](CCC(=O)O)N
InChI
InChI=1S/C21H23N5O4/c22-17(7-8-19(27)28)20(29)26-18(10-16-11-23-12-24-16)21(30)25-15-6-5-13-3-1-2-4-14(13)9-15/h1-6,9,11-12,17-18H,7-8,10,22H2,(H,23,24)(H,25,30)(H,26,29)(H,27,28)/t17-,18-/m0/s1
InChIKey
YLDILTQDSGGAFE-ROUUACIJSA-N
Compound name
(4S)-4-amino-5-[[(2S)-3-(1H-imidazol-5-yl)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

409.17502 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.18230 192.8
[M+Na]+ 432.16424 194.3
[M-H]- 408.16774 194.6
[M+NH4]+ 427.20884 199.7
[M+K]+ 448.13818 190.6
[M+H-H2O]+ 392.17228 183.1
[M+HCOO]- 454.17322 210.0
[M+CH3COO]- 468.18887 226.6
[M+Na-2H]- 430.14969 193.4
[M]+ 409.17447 190.4
[M]- 409.17557 190.5
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.