CID 445027

Dethiobiotin

Structural Information

Molecular Formula
C10H18N2O3
SMILES
C[C@H]1[C@H](NC(=O)N1)CCCCCC(=O)O
InChI
InChI=1S/C10H18N2O3/c1-7-8(12-10(15)11-7)5-3-2-4-6-9(13)14/h7-8H,2-6H2,1H3,(H,13,14)(H2,11,12,15)/t7-,8+/m0/s1
InChIKey
AUTOLBMXDDTRRT-JGVFFNPUSA-N
Compound name
6-[(4R,5S)-5-methyl-2-oxoimidazolidin-4-yl]hexanoic acid
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

240
References

10662
Patents

214.13174 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.13902 151.5
[M+Na]+ 237.12096 157.0
[M-H]- 213.12446 147.7
[M+NH4]+ 232.16556 167.1
[M+K]+ 253.09490 153.5
[M+H-H2O]+ 197.12900 145.0
[M+HCOO]- 259.12994 166.4
[M+CH3COO]- 273.14559 180.5
[M+Na-2H]- 235.10641 150.7
[M]+ 214.13119 148.0
[M]- 214.13229 148.0
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