CID 493856

Bdbm4989

Structural Information

Molecular Formula
C18H32N2O4
SMILES
CCCCCCCCCO[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)N)C(=O)O
InChI
InChI=1S/C18H32N2O4/c1-3-4-5-6-7-8-9-10-24-16-12-14(18(22)23)11-15(19)17(16)20-13(2)21/h12,15-17H,3-11,19H2,1-2H3,(H,20,21)(H,22,23)/t15-,16+,17+/m0/s1
InChIKey
QYNCJYWGTMZSNV-GVDBMIGSSA-N
Compound name
(3R,4R,5S)-4-acetamido-5-amino-3-nonoxycyclohexene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

340.2362 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.24348 185.4
[M+Na]+ 363.22542 187.3
[M-H]- 339.22892 185.6
[M+NH4]+ 358.27002 197.4
[M+K]+ 379.19936 184.7
[M+H-H2O]+ 323.23346 177.8
[M+HCOO]- 385.23440 203.1
[M+CH3COO]- 399.25005 217.6
[M+Na-2H]- 361.21087 181.6
[M]+ 340.23565 185.4
[M]- 340.23675 185.4
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

No patent data available for this compound.