CID 24860536

N-hexanoyl-l-homocysteine

Structural Information

Molecular Formula
C10H19NO3S
SMILES
CCCCCC(=O)N[C@@H](CCS)C(=O)O
InChI
InChI=1S/C10H19NO3S/c1-2-3-4-5-9(12)11-8(6-7-15)10(13)14/h8,15H,2-7H2,1H3,(H,11,12)(H,13,14)/t8-/m0/s1
InChIKey
HAUWXQBEWNVHPD-QMMMGPOBSA-N
Compound name
(2S)-2-(hexanoylamino)-4-sulfanylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

233.10857 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.11585 155.6
[M+Na]+ 256.09779 159.3
[M-H]- 232.10129 153.7
[M+NH4]+ 251.14239 172.6
[M+K]+ 272.07173 157.4
[M+H-H2O]+ 216.10583 149.5
[M+HCOO]- 278.10677 169.9
[M+CH3COO]- 292.12242 191.3
[M+Na-2H]- 254.08324 153.6
[M]+ 233.10802 158.5
[M]- 233.10912 158.5
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