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]+ 402.165976 192.1
[M+Na]+ 424.147918 192.0
[M-H]- 400.151424 191.9
[M+NH4]+ 419.192523 200.0
[M+K]+ 440.121858 190.8
[M+H-H2O]+ 384.155960 183.8
[M+HCOO]- 446.156901 208.0
[M+CH3COO]- 460.172551 227.7
[M+Na-2H]- 422.133366 189.9
[M]+ 401.15815142 190.0
[M]- 401.15924858 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.