CID 7020033

H-glu-glu-bna

Structural Information

Molecular Formula
C20H23N3O6
SMILES
C1=CC=C2C=C(C=CC2=C1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)N
InChI
InChI=1S/C20H23N3O6/c21-15(7-9-17(24)25)19(28)23-16(8-10-18(26)27)20(29)22-14-6-5-12-3-1-2-4-13(12)11-14/h1-6,11,15-16H,7-10,21H2,(H,22,29)(H,23,28)(H,24,25)(H,26,27)/t15-,16-/m0/s1
InChIKey
FISYZJITBVGXRR-HOTGVXAUSA-N
Compound name
(4S)-4-amino-5-[[(2S)-4-carboxy-1-(naphthalen-2-ylamino)-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

401.1587 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.16598 192.1
[M+Na]+ 424.14792 192.0
[M-H]- 400.15142 191.9
[M+NH4]+ 419.19252 200.0
[M+K]+ 440.12186 190.8
[M+H-H2O]+ 384.15596 183.8
[M+HCOO]- 446.15690 208.0
[M+CH3COO]- 460.17255 227.7
[M+Na-2H]- 422.13337 189.9
[M]+ 401.15815 190.0
[M]- 401.15925 190.0
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

No patent data available for this compound.