CID 7016085

H-thr-gln-oh

Structural Information

Molecular Formula
C9H17N3O5
SMILES
C[C@H]([C@@H](C(=O)N[C@@H](CCC(=O)N)C(=O)O)N)O
InChI
InChI=1S/C9H17N3O5/c1-4(13)7(11)8(15)12-5(9(16)17)2-3-6(10)14/h4-5,7,13H,2-3,11H2,1H3,(H2,10,14)(H,12,15)(H,16,17)/t4-,5+,7+/m1/s1
InChIKey
BWUHENPAEMNGQJ-ZDLURKLDSA-N
Compound name
(2S)-5-amino-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1488
Patents

247.11682 Da
Monoisotopic Mass

-5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.12410 157.2
[M+Na]+ 270.10604 158.9
[M-H]- 246.10954 153.2
[M+NH4]+ 265.15064 170.6
[M+K]+ 286.07998 159.7
[M+H-H2O]+ 230.11408 150.5
[M+HCOO]- 292.11502 174.4
[M+CH3COO]- 306.13067 198.6
[M+Na-2H]- 268.09149 152.6
[M]+ 247.11627 152.2
[M]- 247.11737 152.2
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

patents stripe