CID 7020201

Val-asn

Structural Information

Molecular Formula
C9H17N3O4
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC(=O)N)C(=O)O)N
InChI
InChI=1S/C9H17N3O4/c1-4(2)7(11)8(14)12-5(9(15)16)3-6(10)13/h4-5,7H,3,11H2,1-2H3,(H2,10,13)(H,12,14)(H,15,16)/t5-,7-/m0/s1
InChIKey
WITCOKQIPFWQQD-FSPLSTOPSA-N
Compound name
(2S)-4-amino-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2825
Patents

231.1219 Da
Monoisotopic Mass

-5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.12918 155.0
[M+Na]+ 254.11112 157.3
[M-H]- 230.11462 152.5
[M+NH4]+ 249.15572 169.9
[M+K]+ 270.08506 158.2
[M+H-H2O]+ 214.11916 148.5
[M+HCOO]- 276.12010 173.5
[M+CH3COO]- 290.13575 198.5
[M+Na-2H]- 252.09657 150.8
[M]+ 231.12135 150.5
[M]- 231.12245 150.5
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

patents stripe