CID 467756

Val-thr-asn

Structural Information

Molecular Formula
C13H24N4O6
SMILES
C[C@H]([C@@H](C(=O)N[C@@H](CC(=O)N)C(=O)O)NC(=O)[C@H](C(C)C)N)O
InChI
InChI=1S/C13H24N4O6/c1-5(2)9(15)11(20)17-10(6(3)18)12(21)16-7(13(22)23)4-8(14)19/h5-7,9-10,18H,4,15H2,1-3H3,(H2,14,19)(H,16,21)(H,17,20)(H,22,23)/t6-,7+,9+,10+/m1/s1
InChIKey
PQSNETRGCRUOGP-KKHAAJSZSA-N
Compound name
(2S)-4-amino-2-[[(2S,3R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

12564
Patents

332.1696 Da
Monoisotopic Mass

-5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.17688 179.8
[M+Na]+ 355.15882 178.6
[M-H]- 331.16232 175.4
[M+NH4]+ 350.20342 184.6
[M+K]+ 371.13276 181.3
[M+H-H2O]+ 315.16686 172.4
[M+HCOO]- 377.16780 167.2
[M+CH3COO]- 391.18345 220.3
[M+Na-2H]- 353.14427 170.4
[M]+ 332.16905 174.3
[M]- 332.17015 174.3
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.