CID 7021816

Ile-ser

Structural Information

Molecular Formula
C9H18N2O4
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CO)C(=O)O)N
InChI
InChI=1S/C9H18N2O4/c1-3-5(2)7(10)8(13)11-6(4-12)9(14)15/h5-7,12H,3-4,10H2,1-2H3,(H,11,13)(H,14,15)/t5-,6-,7-/m0/s1
InChIKey
TWVKGYNQQAUNRN-ACZMJKKPSA-N
Compound name
(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-hydroxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

89
Patents

218.12666 Da
Monoisotopic Mass

-3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.13394 152.6
[M+Na]+ 241.11588 155.3
[M-H]- 217.11938 149.1
[M+NH4]+ 236.16048 168.2
[M+K]+ 257.08982 155.5
[M+H-H2O]+ 201.12392 146.7
[M+HCOO]- 263.12486 170.1
[M+CH3COO]- 277.14051 191.0
[M+Na-2H]- 239.10133 149.9
[M]+ 218.12611 149.4
[M]- 218.12721 149.4
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.