CID 5114067

Sarcosyl-l-isoleucine

Structural Information

Molecular Formula
C9H18N2O3
SMILES
CCC(C)C(C(=O)O)NC(=O)CNC
InChI
InChI=1S/C9H18N2O3/c1-4-6(2)8(9(13)14)11-7(12)5-10-3/h6,8,10H,4-5H2,1-3H3,(H,11,12)(H,13,14)
InChIKey
RLMIOFAVCWUQPP-UHFFFAOYSA-N
Compound name
3-methyl-2-[[2-(methylamino)acetyl]amino]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

202.13174 Da
Monoisotopic Mass

-2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 203.13902 149.2
[M+Na]+ 225.12096 152.6
[M-H]- 201.12446 147.6
[M+NH4]+ 220.16556 166.6
[M+K]+ 241.09490 152.8
[M+H-H2O]+ 185.12900 143.2
[M+HCOO]- 247.12994 169.6
[M+CH3COO]- 261.14559 190.6
[M+Na-2H]- 223.10641 149.3
[M]+ 202.13119 148.1
[M]- 202.13229 148.1
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